[gmx-users] Forcefield parameterization

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


Pedro,

>how do I use the weak-coupling scheme for parameterization (JCP,108 - p. 
>10220)
>in GROMACS?
>(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 
painful.

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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