I have a complex protein which is predicted from cluspro server,I use it as a start structure,I want to know the complex will deformated to a new conformation which is NMR experiment result(it only include a fragment of protein).So I want to know the two protein interaction information by MD. I use energy minimize step to get optimize structure,but there Fmax always >1.So I don't know how to do! Otherwise,I got another error message in same situation: Fatal error: Box was shifted at least 10 times. Please see log-file.
I also don't know how to understand it. Could you tell me reason?Thank you very much! > > Dear users: > > I simulate a large system which are 27062 atoms (include water),after mdrun > > hours,I receive a error message: > > Fatal error: > > realloc for grid->nra (-410897240 bytes, file nsgrid.c, line 159, grid->nra=0x0x > > 8cd3200) > > > > Could somebody tell me what wrong with it,what should I do? > > Thank you very much! > > Probably, equilibrate the system better. You'd need to tell us more > about what you're doing in order to get a better guess, however. > > Mark _______________________________________________ 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
