| 1 |
#ifndef _WATER_MD_ |
| 2 |
#define _WATER_MD_ |
| 3 |
|
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molecule{ |
| 5 |
name = "Cl-"; |
| 6 |
|
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atom[0]{ |
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type = "Cl-"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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|
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molecule{ |
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name = "Na+"; |
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|
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atom[0]{ |
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type = "Na+"; |
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position(0.0, 0.0, 0.0); |
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} |
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} |
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|
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molecule{ |
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name = "SSD_E"; |
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|
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atom[0]{ |
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type = "SSD_E"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD_RF"; |
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|
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atom[0]{ |
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type = "SSD_RF"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD"; |
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|
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atom[0]{ |
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type = "SSD"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "SSD1"; |
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|
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atom[0]{ |
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type = "SSD1"; |
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position( 0.0, 0.0, 0.0 ); |
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orientation( 0.0, 0.0, 0.0 ); |
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} |
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} |
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|
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molecule{ |
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name = "TIP3P"; |
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|
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atom[0]{ |
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type = "O_TIP3P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP3P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP3P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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|
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|
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rigidBody[0]{ |
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|
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members(0, 1, 2); |
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} |
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|
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|
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cutoffGroup{ |
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|
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members(0, 1, 2); |
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} |
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} |
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|
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molecule{ |
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name = "TIP4P"; |
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|
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atom[0]{ |
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type = "O_TIP4P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP4P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP4P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP4P"; |
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position( 0.0, 0.0, 0.08444 ); |
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} |
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|
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rigidBody[0]{ |
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|
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members(0, 1, 2, 3); |
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} |
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|
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|
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cutoffGroup{ |
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|
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members(0, 1, 2, 3); |
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} |
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} |
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|
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molecule{ |
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name = "TIP4P-Ew"; |
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|
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atom[0]{ |
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type = "O_TIP4P-Ew"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP4P-Ew"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
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atom[2]{ |
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type = "H_TIP4P-Ew"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP4P-Ew"; |
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position( 0.0, 0.0, 0.05944 ); |
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} |
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|
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rigidBody[0]{ |
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|
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members(0, 1, 2, 3); |
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} |
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|
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|
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cutoffGroup{ |
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|
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members(0, 1, 2, 3); |
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} |
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} |
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|
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molecule{ |
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name = "TIP5P"; |
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|
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atom[0]{ |
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type = "O_TIP5P"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP5P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
| 166 |
atom[2]{ |
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type = "H_TIP5P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
| 170 |
atom[3]{ |
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type = "EP_TIP5P"; |
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position( 0.57154, 0.0, -0.46971 ); |
| 173 |
} |
| 174 |
atom[4]{ |
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type = "EP_TIP5P"; |
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position( -0.57154, 0.0, -0.46971 ); |
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} |
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|
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rigidBody[0]{ |
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|
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members(0, 1, 2, 3, 4); |
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} |
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|
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|
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cutoffGroup{ |
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|
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members(0, 1, 2, 3, 4); |
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} |
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} |
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|
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molecule{ |
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name = "TIP5P-E"; |
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|
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atom[0]{ |
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type = "O_TIP5P-E"; |
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position( 0.0, 0.0, -0.06556 ); |
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} |
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atom[1]{ |
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type = "H_TIP5P"; |
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position( 0.0, 0.75695, 0.52032 ); |
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} |
| 202 |
atom[2]{ |
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type = "H_TIP5P"; |
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position( 0.0, -0.75695, 0.52032 ); |
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} |
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atom[3]{ |
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type = "EP_TIP5P"; |
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position( 0.57154, 0.0, -0.46971 ); |
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} |
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atom[4]{ |
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type = "EP_TIP5P"; |
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position( -0.57154, 0.0, -0.46971 ); |
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} |
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|
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rigidBody[0]{ |
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|
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members(0, 1, 2, 3, 4); |
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} |
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|
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|
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cutoffGroup{ |
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|
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members(0, 1, 2, 3, 4); |
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} |
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} |
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|
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molecule{ |
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name = "SPCE"; |
| 229 |
|
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atom[0]{ |
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type = "O_SPCE"; |
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position( 0.0, 0.0, -0.06461 ); |
| 233 |
} |
| 234 |
atom[1]{ |
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type = "H_SPCE"; |
| 236 |
position( 0.0, 0.81649, 0.51275 ); |
| 237 |
} |
| 238 |
atom[2]{ |
| 239 |
type = "H_SPCE"; |
| 240 |
position( 0.0, -0.81649, 0.51275 ); |
| 241 |
} |
| 242 |
|
| 243 |
rigidBody[0]{ |
| 244 |
|
| 245 |
members(0, 1, 2); |
| 246 |
} |
| 247 |
|
| 248 |
|
| 249 |
cutoffGroup{ |
| 250 |
|
| 251 |
members(0, 1, 2); |
| 252 |
} |
| 253 |
} |
| 254 |
|
| 255 |
molecule{ |
| 256 |
name = "SPC"; |
| 257 |
|
| 258 |
atom[0]{ |
| 259 |
type = "O_SPC"; |
| 260 |
position( 0.0, 0.0, -0.06461 ); |
| 261 |
} |
| 262 |
atom[1]{ |
| 263 |
type = "H_SPC"; |
| 264 |
position( 0.0, 0.81649, 0.51275 ); |
| 265 |
} |
| 266 |
atom[2]{ |
| 267 |
type = "H_SPC"; |
| 268 |
position( 0.0, -0.81649, 0.51275 ); |
| 269 |
} |
| 270 |
|
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rigidBody[0]{ |
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|
| 273 |
members(0, 1, 2); |
| 274 |
} |
| 275 |
|
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|
| 277 |
cutoffGroup{ |
| 278 |
|
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members(0, 1, 2); |
| 280 |
} |
| 281 |
} |
| 282 |
|
| 283 |
molecule{ |
| 284 |
name = "DPD"; |
| 285 |
|
| 286 |
atom[0]{ |
| 287 |
type = "DPD"; |
| 288 |
position(0.0, 0.0, 0.0); |
| 289 |
} |
| 290 |
} |
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|
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#endif |
