Thank you, Peter. Do you mean that the [atomtypes] section is not important? In other words, Gromacs will skip them if the data have been given in [pairtypes] section, isn't it? I have type the follow command:
/pdb2gmx -f *.pdb -o *.gro -p *.top -ss -his grompp -v -f vac-min.mdp -c *.gro -p *.top -o vac-min.tpr/ The first are successful, but the second failed. The error information is : /Fatal error: Atomtype CG301 not found For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors/ I tried to add the CG301 to [atomtypes], and typed the command again, but it gave me next atomtype XX not found. It seems that I have to add all CGenFF atomtypes manually. I thought that it is due to the absence of atomtypes information. Because David's script did not give me the atomtypes information. I don't know why it was. I tried to add the CG301 to [atomtypes], and typed the command again, but it gave me next atomtype XX not found. It seems that I have to add all CGenFF atomtypes manually. -- View this message in context: http://gromacs.5086.n6.nabble.com/The-problem-of-converting-CGenff-parameters-to-those-of-Gromacs-tp5002042p5002110.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
