[gmx-users] Which variable represents the potential energy ?

masakatsu-ito at aist.go.jp masakatsu-ito at aist.go.jp
Sat Dec 6 13:22:01 CET 2003

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?


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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