Re: [AMBER-Developers] [Fwd: Re: [AMBER] NPT equilibration failed]

From: Thomas Cheatham <>
Date: Tue, 18 Aug 2015 14:15:12 -0600 (Mountain Daylight Time)

Yes, I was thinking about the possibility of a new mdin variable like
itest=1 that prints lot's of warning's about the trustworthiness of test
case mdin files to mdout and automatically limits things to a certain
number of steps, etc. to prevent routine re-use of the mdin without
changing it. Of course, a user could simply set itest=0 and continue.
Adding warnings about re-use at the top of the test case mdin files is
also a good idea.

> This is already a problem at times - we just need to be better about
> warning people away from doing that, maybe with big(ger) warnings at the
> top of the inputs.
> I just had a student reuse a test with ntwx=2 for some very long md.
> Disastrous!

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Received on Tue Aug 18 2015 - 13:30:04 PDT
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