Thanks Dr. Vitaly Yeap !
>From that point of view I'm seeing the correct temperature drift and it reaches nicely to 300 K after say, 300ps. But is it a good integrator ( SD ) to perform this job ? Or, should I opt for other, like Lep-frog or MD-VV with let say , Berendsen thermostat? Please explain a bit. Thanks Tarak On Fri, Dec 14, 2012 at 10:44 PM, Dr. Vitaly Chaban <vvcha...@gmail.com> wrote: >> >> I am going to do US simulation in a protein. For this purpose I have >> heated the protein from 0 to 300 K by using 'SD' integrator. But I am >> bit confused with this integrator. >> How good is to use Langevin Dynamics to heat a protein ? >> > > > Look at the temperature of protein and decide. > > > Dr. Vitaly V. Chaban > MEMPHYS - Center for Biomembrane Physics > Department of Physics, Chemistry and Pharmacy > University of Southern Denmark > Campusvej 55, 5230 Odense M, Denmark > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
