[gmx-users] GROMOS Force Field

[Isser, Ariel Y.]

Hi,


I just started working with GROMACS (version 5.0) about a month ago, and I am trying to tweak the .itp file auto-generated by the PRODRG server for a small molecule.


When I was comparing the PRODRG charges to those listed in the ffnonbonded.itp file in the gromos43a1 directory, I noticed that the masses and charges for most of the atoms are listed as 0.000.


Is that a mistake on my end or am I perhaps looking in the wrong directory?


Thanks so much for your help,

Ariel Isser