hi, On Monday 24 April 2006 21:12, Ashutosh Jogalekar wrote: > Hello > I am simulating a regular seven residue peptide: HHQALVFFA, in the > form of a beta sheet with five strands. > The EM went ok. The structure looks ok. But I am still getting the > error about the LINCS constraint deviation during the posit. restr. MD. > Could someone suggest what I could do to get rid of the problem? > dt= 0.002 > nsteps= 10000 > constraints= all-bonds > tau_p= 1.0 have you solved your system, when yes try a position restraining of water:
define = -DPOSRES_WATER or of your backbone > > Thanks > Ashutosh Jogalekar > Emory University > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > 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 Greetings, Florian -- ------------------------------------------------------------------------------- Florian Haberl Computer-Chemie-Centrum Universitaet Erlangen/ Nuernberg Naegelsbachstr 25 D-91052 Erlangen Mailto: florian.haberl AT chemie.uni-erlangen.de ------------------------------------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
