Dear gmxers,
According to my recent practice, we find that the Berensen methods for T-
and P- coupling can yield reasonable averaged density as a function of
temperature, but when the v-rescale method and the Parrinello-Rahman method are
employed for T- and P- coupling, somewhat unexpected results (i.e. density at
higher temperature is bigger than that at lower tempearature) are obtained.
Generally, the latter setup is considered to be prefered to the former one in
simulating realistic ensemble. I am using gmx-4.5.3, and previously I have also
performed one similar work using 4.0 which can generate expected results using
the latter setup. I wonder if this version 4.5.3 has some bugs in calculating T
and P, and are they dealt with in 4.5.4? Please give me some hints.
Yours sincerely,
Chaofu Wu, Dr.
------------------
Department of Chemistry and Materials Science, Hunan University of
Humanities, Science and Technology, Loudi 417000, the People’s Republic of
China (P.R. China)
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
