[gmx-users] tip3p.itp => OWT3, HW vs. ffG53a6nb.itp => OW, H
Chih-Ying Lin
chihying2008 at gmail.com
Wed Nov 5 09:48:19 CET 2008
Hi
Here are part of tip3p.itp and ffG53a6nb.itp.
tip3p.itp => OWT3, HW
ffG53a6nb.itp => OW, H
To make the simulation run, I attempt to replace OWT3 and HW with OW
and H in my tip3p.itp file. Does it make sense ?
In tip3p.itp, OWT3, HW are not defined in a specific / limited force field ??
Thank you
Lin
[ atoms ]
; id at type res nr residu name at name cg nr charge
#ifdef _FF_OPLS
1 opls_111 1 SOL OW 1 -0.834
2 opls_112 1 SOL HW1 1 0.417
3 opls_112 1 SOL HW2 1 0.417
#else
1 OWT3 1 SOL OW 1 -0.834
2 HW 1 SOL HW1 1 0.417
3 HW 1 SOL HW2 1 0.417
#endif
OW 8 0.000 0.000 A 0.0026173456 2.634129e-06
HC 1 0.000 0.000 A 8.464e-05 1.5129e-08
H 1 0.000 0.000 A 0 0
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