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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu