- AMBER03+TIP3P
- AMBER94+TIP3P
- AMBER96+TIP3P
- AMBER99+TIP3P
- AMBER99SB+TIP3P 或 TIP4P-Ew
- AMBER99SB-ILDN+TIP3P
- AMBERGS+TIP3P
- CHARMM27+TIP3P
- GROMOS96 43a1 + SPC
- GROMOS96 43a2 + SPC
- GROMOS96 45a3 + SPC
- GROMOS96 53a5 + SPC
- GROMOS96 53a6 + SPC
- GROMOS96 54a7 + SPC
- OPLS-AA/L + TIP4P
這些water models代表的意思是:
- TIP3P:TIP 3-point
- TIP4P:TIP 4-point
- TIP4P-Ew:TIP 4-point optimized with Ewald
- SPC:simple point charge
至於說GROMACS推薦的force field + water model配對,用下列指令去挖出來的
- cd /pkg/gromacs-5.1.2/share/gromacs/top
- grep -i 'recommended' `find ./ -name "watermodels.dat" -print`
在GROMACS的 /pkg/gromacs-5.1.2/share/gromacs/top 資料夾中有三個裝滿水分子的檔案,分別是 spc216.gro, tip4p.gro 與 tip5p.gro
$ head -n 8 spc216.gro
216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984
648
1SOL OW 1 .230 .628 .113
1SOL HW1 2 .137 .626 .150
1SOL HW2 3 .231 .589 .021
2SOL OW 4 .225 .275 -.866
2SOL HW1 5 .260 .258 -.774
2SOL HW2 6 .137 .230 -.878
216 TIP4P Water Molecules Equilibrated for 20 ps at 300 K
864
1SOL OW 1 1.736 0.839 0.257 -0.0525 -0.0128 0.1333
1SOL HW1 2 1.777 0.781 0.322 0.3406 0.5030 0.3534
1SOL HW2 3 1.643 0.831 0.274 0.0528 0.2742 0.9186
1SOL MW 4 1.730 0.831 0.267 0.3505 0.3106 0.0246
2SOL OW 5 1.602 0.771 1.252 0.7281 -0.0881 -0.1012
2SOL HW1 6 1.557 0.838 1.303 -1.2543 0.2688 -2.1750
2SOL HW2 7 1.690 0.807 1.238 0.9846 0.2670 2.0398
2SOL MW 8 1.608 0.784 1.256 0.6107 -0.0439 -0.6354
$ head -n 12 tip5p.gro
512 TIP/5P, equilibrated in NPT simulation at 300 K with PME
2560
1SOL OW 1 0.321 1.614 0.603 -0.9266 0.0061 -0.0956
1SOL HW1 2 0.377 1.643 0.675 1.5896 -0.6929 -1.6765
1SOL HW2 3 0.258 1.555 0.645 -0.2074 0.4226 1.6792
1SOL LP1 4 0.358 1.581 0.554 -2.6865 -0.1738 -1.4054
1SOL LP2 5 0.288 1.669 0.574 -1.3984 0.3808 1.0805
2SOL OW 6 0.598 0.575 0.177 -0.4147 -0.3795 0.5384
2SOL HW1 7 0.679 0.545 0.218 1.9787 1.2798 -2.5553
2SOL HW2 8 0.597 0.670 0.193 0.5302 0.3152 -2.6909
2SOL LP1 9 0.543 0.544 0.206 0.9719 0.4648 4.7350
2SOL LP2 10 0.599 0.562 0.108 -4.1040 -2.8475 0.7033
以上可以看到分別是用三個、四個、和五個點表示一個水分子
_EOF_
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