From: Raik Grunberg <>
Date: Tue 11 Dec 2001 11:53:00 +0100 (CET)

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.


On Tue, 11 Dec 2001, Jithesh P.V. wrote:

|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..

Raik Grünberg | Bioinformatique Structurale
                        | Institut Pasteur
                        | 25-28 rue du docteur Roux | 75015 Paris
Tel: +33/ | France
Received on Tue Dec 11 2001 - 02:53:00 PST
Custom Search