AMBER Archive (2007)

Subject: Re: AMBER: Xleap and Hydrogens

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 27 2007 - 10:40:05 CST

On Tue, Nov 27, 2007, Shozeb Haider wrote:
>
> I was wondering if it was possible for XLEAP to add only
> polar hydrogens or add no hydrogens at all.

There is a united atom force field (ff03ua) that only includes polar
hydrogens. But water molecules are usually the biggest contributor of
hydrogens to a simulation system, and there is no way to remove those.

...dac

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