Dea Iqbal,
> I have develop library file for PEG molecule and want to solvate my
> simulation box using peg molecules rather than water. Could any one please
> guide how it could be done?
You need to create your own box of solvent for PEG, i.e. solvate PEG
by itself, equilibrate by MD using constant volume and then constant
pressure...
You can find details about how to do it by performing a search in the
Amber mailing list archive using "Ethanol box" or "DMSO box"...
regards, Francois
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Received on Wed Jul 30 2014 - 02:30:02 PDT
