[gmx-users] RV: Error energy minimization: No such moleculetype NA

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Wed Jul 4 09:05:12 CEST 2018

Hi Mark,

I have used the changed .top for the grompp. Besides, in the .top file I have writen:
; Include topology for ions
#include "gromos43a1.ff/ions.itp"

I have checked the "ions.itp" of the gromos43a1.ff folder and NA is included. What else can I do?


-----Mensaje original-----
De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] En nombre de Mark Abraham Enviado el: viernes, 22 de junio de 2018 15:05
Para: gmx-users at gromacs.org
CC: gromacs.org_gmx-users at maillist.sys.kth.se
Asunto: Re: [gmx-users] Error energy minimization: No such moleculetype NA


After you added the ions, are you using the changed .top file that it wrote out? Have you looked at ions.itp for your force field to find out what the moleculetypes are called?



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