Hi; I've used ff14sbamber force field to generate my system. As this force field doesn'texist in gromacs, I generated the first structure of my system withamber tools then I converted the topology and coordinate files intogromacs format by using acpype. (In the amber tools I've added NaClto my system). Now in the converted topology file I have these lines: [ moleculetype ] ; molname nrexcl NA+ 1 [ atoms ] ; id_ at typeres nr residu name at name cg nr charge mass 1 IP 1 NA+ NA+ 1 1 22.9898 [ moleculetype ] ; molname nrexcl CL- 1 [ atoms ] ; id_ at typeres nr residu name at name cg nr charge mass 1 IM 1 CL- CL- 1 -1 35.45300 As we can see, wehave IP and IM atom types for Na+ and Cl- ions respectively. When Iwant to run energy minimization with the grompp command I get thiserror: Fatal error: Atomtype IP not found For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors I think that itcannot recognize IP atom type. What should I do? Thank you, Mohammad -- Gromacs Users mailing list
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