Dear All, I am using Charmm gui built membrane (120 x 2). But during minimization I was getting error.
Potential Energy = 4.6809051e+19 Maximum force = inf on atom 4281 Norm of force = inf (inf means? means infinite/NAN) I removed the full lipid residue having atom number 4281. I was again getting error representing some other atoms so finally I removed three lipid residues. Doing this I was able to complete convergence. I have two queries: 1) As I have removed three residues from Charmm gui membrane, does this affect final results? Although I will be doing MD for membrane first. 2) Also is there any way so that particular atoms can be minimized or ''touched'' ? Here in this case I removed three lipid residues but this will not be good say in case of proteins. Just as a analogy if this problem arises in AMBER (rather I faced such problem many times) I can use xleap and can move atom a little and relax it particularly by selecting it , so that later if use the edited structure I get convergence properly without error. regards, Jio -- 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
