On Thu, Sep 19, 2002, X. Tan wrote:
>
> I want to image water molecules back into box before gibbs run, however
> ptraj produced the restart file without velocites information(all
> specified as 0.000). I wonder whether I can just copy those information
> from the original restart file? I am using amber6.
>
Yes, that should work, since the velocities are unchanged upon imaging.
Eventually, ptraj should get smart enough to do this on its own....
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Sep 19 2002 - 10:43:32 PDT
