VMD-L Mailing List

From: Dallas Warren (dallas.warren_at_vcp.monash.edu.au)
Date: Tue May 20 2003 - 16:58:09 CDT

David,

>Can anybody point me towards software/VMD commands/anything else that will
>allow me to calculate order parameters for an MD simulation?

GROMACS does have a program for that, g_order. But it may be difficult
applying it to trajectories that haven't been generated by GROMACS. Or
more importantly it requires a run input file, which needed the molecular
topology etc. to perform the calculation.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
381 Royal Parade
Parkville VIC 3010
dallas.warren_at_vcp.monash.edu.au
+61 3 9903 9083
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