Re: Keeping rigidBonds during Minimization

From: David Huggins (djh210_at_cam.ac.uk)
Date: Mon Sep 12 2011 - 12:20:28 CDT

Dear All,

I cannot seem to solve this problem. When I run MD with TIP4P water
and rigidBonds all, the water geometries all remain constant from step to
step. However, when I attempt to minimize with TIP4P water
and rigidBonds all, the water geometries change.

Is it possible to minimize and keep waters rigid?

Thanks,

Dave

On 1 September 2011 01:05, David Huggins <djh210_at_cam.ac.uk> wrote:

> Dear All,
>
> I am simulating TIP4P waters with NAMD (using watermodel tip4). When I
> attempy to minimize (with rigidBonds all or water) the water OH distances
> and the HOH angle change.
>
> What are the correct options and settings to ensure that these distances
> and angles are fixed during minimization?
>
> Thanks,
>
> Dave
>
>
>

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