Re: regenerating PSF file

From: Michael Grabe (
Date: Wed May 18 2005 - 02:11:41 CDT


do you break these bonds by hand? if so, then you certainly
need to generate new psf files, but no bonds will be breaking
during your high temperature runs.


On May 17, 2005, at 11:07 PM, Cetin Baloglu wrote:

> Hi,
> I am doing simulations to observe temperature effects on proteins. I
> use same psf file for every experiment, which inputs are outputs of
> previous experiments. However, I am thinking if this is a mistake or
> not as psf file contains bond information that is to be broken in high
> temperatures.
> Cetin Baloglu
Michael Grabe, Ph.D.
Post-doctoral Fellow
Howard Hughes Medical Institute
University of California, San Francisco
1550 4th Street GD482
San Francisco, CA 94143
tel: ++ 415.476.4021

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