[gmx-users] position restrain of water

[Justin Lemkul]

On 4/17/20 7:42 AM, m g wrote:
> 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?

No, and no.

Position restraints are conditional. You are not defining 
-DPOSRES_WATER, so those restraints are not employed.

-Justin

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Justin A. Lemkul, Ph.D.
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