AMBER Archive (2008)

Subject: Re: AMBER: NAB examples

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Mon Apr 07 2008 - 11:46:34 CDT

Hi,
> Thanks for your efforts for providing new tools for AMBER. I have
> trouble to generate trajectory for NAB MD. Could somebody kindly refer
> to some more examples?

...You could also use a for loop like
for (frame = o;frame >Nframe;frame++)
{
md (...);
putxv(...) //filename contains frame number;
}

This is a slightly awkward way to do things, but it works (provided your
md-options allow for a continuous trajectory) without immediate need
to change the NAB-sources.

Of course this gives you one file per snapshot, but
this shouldn't hurt unless you create a very large number of snapshots.

good luck
Andreas
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