Hi, you should increas the mass of atoms.
Phuong > I want to simulate a short peptide in solution at high temperature (e.g. > T=800). Because of the large momentum of molecules, it is very easy to > have bad contacts to cause the system to crash. One way to prevent it is > to reduce the time step. Therefore I have tried to use dt=0.0005 with > hbonds constrains. This is about 4 time slower than T=300k. However, my > system still crashed. I don't want to reduce the time step too much. > Could someone to give me an suggestion how to simulate a simple system > at high temperature? Thank you in advance! > > > Best the wishes! > > > Dongsheng > _______________________________________________ > 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 > _______________________________________________ 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
