[gmx-users] a question related to the extending of md
Dallas.Warren at monash.edu
Tue Apr 3 01:37:10 CEST 2012
What .edr files are listed in the directory?
Seems simply a case that the first section of the trajectory energy file has a separate file name to the last, i.e. the results weren't appended to the initial .edr file.
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Acoot Brett
Sent: Tuesday, 3 April 2012 9:13 AM
To: jalemkul at vt.edu; Discussion list for GROMACS users
Subject: [gmx-users] a question related to the extending of md
I am raning the 100 ps npt according to the on-line tutorial. For the computer reason it stops at about less than50 ps.
$ tpbconv -s npt.tpr -until 100 -o 100npt.tpr
mdrun -s 100npt.tpr -cpi npt.cpt -v
After completes I analyzee the g-energy. But xgrace shows for pressure and dnsity, the x-axis is only from 0 to a little more than 50 ps, and I cannot get the results for x-axis from 0 to 100 ps.
I am looking forward to getting a reply from you on how to solve the probelm.
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