[gmx-users] Checking the Progress of Energy minimization
gmx3 at hotmail.com
Thu Mar 6 10:10:43 CET 2008
Which values are fluctuating?
If something is fluctuating, you can see it is running, or not?
Did you use the -v option of mdrun?
This prints the force and energy for every accepted step to stderr.
Date: Thu, 6 Mar 2008 05:09:06 +0000
From: shahbiochemist at yahoo.com
To: gmx-users at gromacs.org
Subject: [gmx-users] Checking the Progress of Energy minimization
I am doing Energy minimization of a protein.The valus are fluctuating butI don't know in how much time it will be completed and what are the signs that show that it is running?
top - 09:54:08 up 22:52, 2 users, load average: 0.07, 0.17, 0.16Tasks: 111 total, 1 running, 109 sleeping, 1 stopped, 0 zombieCpu(s): 6.7%us, 2.3%sy, 0.0%ni, 89.6%id, 0.6%wa, 0.8%hi, 0.0%si, 0.0%stMem: 1025804k total, 980436k used, 45368k free, 201956k buffersSwap: 2104444k total,
0k used, 2104444k free, 454128k cached
Please guide me.
SYED LAL BADSHAH
NCE in Physical Chemistry,
University of Peshawar.
Cell # 03349060632. Send instant messages to your online friends http://uk.messenger.yahoo.com
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