157 |
|
|
158 |
|
atom[0]{ |
159 |
|
type = "O_TIP5P"; |
160 |
+ |
position( 0.0, 0.0, -0.06556 ); |
161 |
+ |
} |
162 |
+ |
atom[1]{ |
163 |
+ |
type = "H_TIP5P"; |
164 |
+ |
position( 0.0, 0.75695, 0.52032 ); |
165 |
+ |
} |
166 |
+ |
atom[2]{ |
167 |
+ |
type = "H_TIP5P"; |
168 |
+ |
position( 0.0, -0.75695, 0.52032 ); |
169 |
+ |
} |
170 |
+ |
atom[3]{ |
171 |
+ |
type = "EP_TIP5P"; |
172 |
+ |
position( 0.57154, 0.0, -0.46971 ); |
173 |
+ |
} |
174 |
+ |
atom[4]{ |
175 |
+ |
type = "EP_TIP5P"; |
176 |
+ |
position( -0.57154, 0.0, -0.46971 ); |
177 |
+ |
} |
178 |
+ |
|
179 |
+ |
rigidBody[0]{ |
180 |
+ |
|
181 |
+ |
members(0, 1, 2, 3, 4); |
182 |
+ |
} |
183 |
+ |
|
184 |
+ |
|
185 |
+ |
cutoffGroup{ |
186 |
+ |
|
187 |
+ |
members(0, 1, 2, 3, 4); |
188 |
+ |
} |
189 |
+ |
} |
190 |
+ |
|
191 |
+ |
molecule{ |
192 |
+ |
name = "TIP5P-E"; |
193 |
+ |
|
194 |
+ |
atom[0]{ |
195 |
+ |
type = "O_TIP5P-E"; |
196 |
|
position( 0.0, 0.0, -0.06556 ); |
197 |
|
} |
198 |
|
atom[1]{ |