[gmx-users] pH

Dallas Warren dallas.warren at vcp.monash.edu.au
Sun Mar 21 22:43:00 CET 2004

>What pH are the simulations in GROMACS carried out at?

You set that yourself.

>Is here anyway to change that pH?

Change the protonation of the species present in the simulation.

There is a thread on the emailing list back from about 2 months ago or so, 
that covers this in some detail.

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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