Dear all, I plan to run solvate a small molecule using Gromacs. This small molecule is not a protein or DNA or RNA. So I meet the problem at the first step to run pdb2gmx, the wrong information says Gromacs can't recognize this molecule. Is there a way to assign charge to this small molecule and get a *.top file; could I use gromacs to run this unknown small molecule?
Thank you very much for your suggestion. I have bothered by this for a while. Best Tanping _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
