Re: [gmx-users] Invallid order of atomtypes

Hi, You can't define a molecule before you define the force field. Mark On Thu, 5 Oct 2017 11:53 Sergio Manzetti wrote: > Hi, I Have an itp file with the given first part: > > > [ moleculetype ] > ; Name nrexcl > mols 3 > > [ atomtypes ] > ; name at.num mass

[gmx-users] Invallid order of atomtypes

Hi, I Have an itp file with the given first part: [ moleculetype ] ; Name nrexcl mols 3 [ atomtypes ] ; name at.num mass charge ptype sigma epsilon CR 6 12.0110 0.0 A 0.387541 0.230120 F 9 18.9984 0.0 A 0.290433 0.564840 SO2 16 32.0660 0.0 A 0.374177 1.966480 O2CM 8 15.9994 0.0 A