[gmx-users] Which variable represents the potential energy ?
spoel at xray.bmc.uu.se
Sat Dec 6 14:37:01 CET 2003
On Sat, 2003-12-06 at 13:21, masakatsu-ito at aist.go.jp wrote:
> Hi, David.
> Thank you for your reply. My REM program seems to work.
> Now I can try to adapt my REMD (replica-exchane molecular dynamics)
> code to GROMACS.
> But it is difficult for me to find out which subroutine of GROMACS is
> responsible for integrating equations of motion.
> Could you or anybody please tell me if update() function is
> responsible for integrating EOM?
> Or which function integrates EOM?
that is correct.
within update one of several integrators is used (MD, LD, BD) and also
the constraint algorithm is called from update
> Masakatsu Ito , Ph.D
> Grid Technology Research Center
> National Institute of Advanced Industrial Science and Technology
> Tsukuba Central 2, Tsukuba, Ibaraki 305-8568 Japan
> Phone : +81-29-861-5730 Fax : +81-29-861-5301
> E-mail masakatsu-ito at aist.go.jp
> URL http://met.sourceforge.net/
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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