AMBER Archive (2009)
Subject: Re: [AMBER] SPC/E HOH angle
From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Fri Oct 30 2009 - 08:47:18 CDT
these are rigid models kept fixed with H-H constraint.
I suggest not using parm99 unless you are aware of all of the problems. it
will likely be very hard to publish the data and I would not trust it.
On Fri, Oct 30, 2009 at 6:36 AM, Hemant Kumar
> Hi all,
> I am trying to do some simulation with spc/e water using parm99 ff using
> To change default water parameter value from TIP3P to SPC/E,I need to
> source frcmod.spce file which is supossed to change angle bond etc
> But frcmod doesn't have any term HOH angle which is diffrent from TIP3P(104
> vs 109). then how leap takes correct bond angle for prmtop file?
> Am I missing something?
> With regrads,
> Hemant Kumar
> Graduate Student
> CCMT,Department of Physics
> URL www.physics.iisc.ernet.in/~hemant<http://www.physics.iisc.ernet.in/%7Ehemant>
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