Sander writes restart files every NTWR steps. By default, the
previous restart file will be overwritten by the next, unless you give a
negative number (But I am not sure whether this works). In any case, you
can quite easily create restart files from coordinate and velocity
files. In case you are interested, I have a python script doing that.
Greetings
Raik
On Tue, 11 Dec 2001, Jithesh P.V. wrote:
|Hello,
|
|The Amber6 (sander) manual defines NSTLIM as: "Number of MD steps per NRUN
|to be performed." But there is no mention about NRUN in the manual. In
|Amber 5, NRUN was used to split long MD runs so as to write restart files
|more often. Can I use NTWR in Amber6 for the same purpose?
|
|Thanks for your suggestions..
|
|Jithesh
|
=====================================================
Raik Grünberg | Bioinformatique Structurale
| Institut Pasteur
| 25-28 rue du docteur Roux
raik_at_pasteur.fr | 75015 Paris
Tel: +33/1.45.68.87.37 | France
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Received on Tue Dec 11 2001 - 02:53:00 PST
