Re: [AMBER] How to save a restart file

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Fri, 11 Mar 2011 10:52:24 -0800

You don't want to create restrt from mdcrd unless you are willing
to re-equilibrate. This is because mdcrd doesn't have velocities.

There might be a way to save multiple restrts, not sure. If not,
an alternative is to also save mdvel, and use ptraj to save the
same frame of that as restrt, then manually combine the mdcrd-restrt
with the mdvel-restrt. If you are using ascii mdcrd and mdvel,
this will give a restrt with lower precision than a real restrt,
which is probably ok.


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Received on Fri Mar 11 2011 - 11:00:06 PST
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