[gmx-users] position restrain of water

m g dr_m_ganj at yahoo.com
Fri Apr 17 13:45:23 CEST 2020


Dear All, I want to restrain just my drug in product step in all of the simulation time. Hence, I used #define = -DPOSRES in the product.mdp file.In my topol.top file there is below lines:
; Include water topology#include "oplsaa.ff/spce.itp"
#ifdef POSRES_WATER; Position restraint for each water oxygen[ position_restraints ];  i funct       fcx        fcy        fcz   1    1       1000       1000       1000#endif

 In this case, are the water molecules also restrained? Must I delete the top lines?

Thanks,Ganj


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