[gmx-users] NVT simulation

Dallas Warren Dallas.Warren at monash.edu
Sun Nov 20 23:34:16 CET 2011

If you are just getting a feel for these things, use the -v switch with mdrun, this makes it verbose, and prints out lots of messages letting you know how much longer it will be etc.

Catch ya,

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 swati patel
Sent: Sunday, 20 November 2011 4:47 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] NVT simulation

hello Justin,

I am running NVT simulation for 20,000 steps.From last 40 minutes,It is showing on the screen NOTE: Turning on dynamic load balancing and no further steps are shown.Do generally NVT simulation takes a good amount of time or am I making a mistake somwhere in the parameter file?

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