[gmx-users] different ref_t
Sebastian Waltz
sebastian.waltz at physik.uni-freiburg.de
Tue Jun 29 15:45:16 CEST 2010
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
More information about the gromacs.org_gmx-users
mailing list