[gmx-users] Forcefield parameterization

Dallas Warren dallas.warren at vcp.monash.edu.au
Mon Feb 2 21:20:01 CET 2004


>how do I use the weak-coupling scheme for parameterization (JCP,108 - p. 
>(Sorry, if it is in the manual, but I wasn`t able to find it...)

It is using the -j switch (bam.gct).  It has been discussed a little on 
this emailing list, back at the start of September last year (between 
myself and David, "Parameterising for a Solvent"), along with the format of 
the .gct file that you need to use.  I used it to parameterise a solvent, 
didn't do a bad job either, certainly made the whole process a lot less 

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
When the only tool you own is a hammer, every problem begins to resemble a nail.

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