[gmx-users] A question about partial charges

[nicolis at guideo.fr]

Hello,
I wonder if there is a compatibility issue about using Gasteiger and Marsili partial charges with the gmx forcefield.
The reason is we want to simulate a molecule with ionised NH but the prodrg server don't take into account the hydrogen missing so we don't get the charge distibution we want. So we used the prodrg topology files, substituting the Gasteiger-Marsilii charges instead of the prodrg charges.
It seems to work fine but I wanted to verify there is no problem on proceeding this way.
Thank you,
Ioannis