[gmx-users] tip3p.itp => OWT3, HW vs. ffG53a6nb.itp => OW, H

[Chih-Ying Lin]

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