Re: [AMBER] error in distance restraint input file

From: David A Case <>
Date: Fri, 26 Oct 2018 08:12:09 -0400

On Fri, Oct 26, 2018, Michael Shokhen wrote:
> AMBER16 that I have on my server reports error message
> for the file rst.dist that I have generated

The error is not related to your rst file, but rather to the fact that
your set ntr=1, but did not include any GROUP cards to specify which
atoms are to be restrained. Hence the program is trying to read your
&rst namelists as though they were GROUP cards for coordinate

Either add appropriate GROUP cards, set ntr to 0, or use the restraintmask
and restraint_wt variables (in which case the GROUP cards are not

...good luck....dac


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Received on Fri Oct 26 2018 - 05:30:03 PDT
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