# | Line 21 | Line 21 | end BaseAtomTypes | |
---|---|---|
21 | Ca+2 40.080 | |
22 | Zn+2 65.400 | |
23 | Cl- 35.450 | |
24 | + | EP 0.0 |
25 | end BaseAtomTypes | |
26 | ||
27 | ||
# | Line 974 | Line 975 | end AtomTypes | |
975 | D3P-OP O2 | |
976 | TIP3P-O OW | |
977 | TIP3P-H HW | |
978 | + | O_TIP3P OW |
979 | + | O_TIP4P OW |
980 | + | O_TIP4P-Ew OW |
981 | + | O_TIP5P OW |
982 | + | O_TIP5P-E OW |
983 | + | O_SPCE OW |
984 | + | O_SPC OW |
985 | + | H_TIP3P HW |
986 | + | H_TIP4P HW |
987 | + | H_TIP4P-Ew HW |
988 | + | H_TIP5P HW |
989 | + | H_SPCE HW |
990 | + | H_SPC HW |
991 | + | EP_TIP4P EP |
992 | + | EP_TIP4P-Ew EP |
993 | + | EP_TIP5P EP |
994 | end AtomTypes | |
995 | ||
996 | ||
# | Line 1878 | Line 1895 | Li+ 1.000 | |
1895 | D3P-OP -0.8200 | |
1896 | TIP3P-O -0.834 | |
1897 | TIP3P-H 0.417 | |
1898 | + | O_TIP3P -0.834 |
1899 | + | O_SPCE -0.8476 |
1900 | + | O_SPC -0.82 |
1901 | + | H_TIP3P 0.417 |
1902 | + | H_TIP4P 0.520 |
1903 | + | H_TIP4P-Ew 0.52422 |
1904 | + | H_TIP5P 0.241 |
1905 | + | H_SPCE 0.4238 |
1906 | + | H_SPC 0.42 |
1907 | + | EP_TIP4P -1.040 |
1908 | + | EP_TIP4P-Ew -1.04844 |
1909 | + | EP_TIP5P -0.241 |
1910 | Li+ 1.000 | |
1911 | Na+ 1.000 | |
1912 | K+ 1.000 | |
# | Line 1914 | Line 1943 | OH 0.210400 3.066473 | |
1943 | N2 0.170000 3.249999 | |
1944 | N3 0.170000 3.340870 | |
1945 | OW 0.152000 3.150752 | |
1946 | + | O_TIP3P 0.1521 3.15061 |
1947 | + | O_TIP4P 0.1550 3.15365 |
1948 | + | O_TIP4P-Ew 0.16275 3.16435 |
1949 | + | O_TIP5P 0.16 3.12 |
1950 | + | O_TIP5P-E 0.178 3.097 |
1951 | + | O_SPCE 0.15532 3.16549 |
1952 | + | O_SPC 0.15532 3.16549 |
1953 | OH 0.210400 3.066473 | |
1954 | OS 0.170000 3.000012 | |
1955 | O 0.210000 2.959922 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |