[gmx-users] Polarisable water model

Dallas B. Warren Dallas.Warren at vcp.monash.edu.au
Thu Dec 1 03:53:54 CET 2005


>I want to include polarizable water in my simulations. After a
suggestion by David van der Spoel
>I tried manually editing the .top file for a protein in a box of non
polarizable water (i.e. adding
>the water molecules as residues and including " shell.itp" under
[SOLVENT]) but I failed. Where do
>you think I have gone wrong.  

Can't help you with this specific question, but might I suggest that you
provide as much detail as you can, such as exactly what you have
entered, what commands/scripts you ran, and the actually error or
problem that occurs.  Saying something like "failed" doesn't really help
people to help you out and provide advice.

Catch ya,

Dr. Dallas Warren
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 9073
When the only tool you own is a hammer, every problem begins to resemble
a nail.

More information about the gromacs.org_gmx-users mailing list