I try to simulate a small peptide in CHCl3 there the peptide is couplet to a heat bath at a different temperature:
tcoupl = nose-hoover tc-grps = Protein+PTS+AIC CHCl3 tau_t = 0.01 0.01 ref_t = 220 300 If I do so the temperature of the CHCl3 molecules drop down to almost 0K and the temperature of the peptide increases significantly. Has someone any experience with such a system and can give me a hint what to do? Thanks a lot -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
