Dear users I have the following problem and was wondering if anyone can help me. I'm trying to set up some SDS + water simulations, with Beredsen temperature coupling tcoupl = Berendsen tc-grps = system tau_t = 0.1 ref_t = 300
when I use the rigid solvent topology #include "spc.itp" and try to sample the system temperature with g_traj -f full -s full -ot temp.xvg -xvgr if I consider separately the temperature of the SDS and the Solvent, the SDS has the correct temperature (around 300 K), the solvent has a wrong temperature (around 200 K). The system as a whole has a wrong temperature (around 210 K). If I use the flexible solvent topology #include "flexspc.itp" then the temperature of the solvent is 300K, as expected. I have the same problem if I couple separately the SDS and the solvent to the termostat Tcoupl = Berendsen tc-grps = SDS SOL NA+ CL- tau_t = .1 .1 .1 .1 ref_t = 300 300 300 300 Did I do something wrong, or has this to do with the constraints in the SCP topology? Thank you in advance Alberto Imparato _______________________________________________ gmx-users mailing list [email protected] http://www.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
