AMBER Archive (2005)

Subject: Re: AMBER: Error on restrained MD equilibration (AMBER 7)

From: David A. Case (case_at_scripps.edu)
Date: Tue May 31 2005 - 10:45:01 CDT

On Tue, May 31, 2005, L Jin wrote:

> I am running a MD equilibration to heat up the system from 0 to 300K while
> restrained the solute weakly with the following input file. But there is an
> error message about decoding the variable in the input file, which seems to be
> something related to the variable 'ntr = 1'. If I changed 'ntr = 1' to 'ntr =
> 0' the output was OK ...

...

> &wt

You need to have at least one space character at the beginning of a line
containing weight change cards. To be safe, follow the (old) requirement
that the first two characters of a namelist record be " &".

[I'm not sure this is your problem, but it's worth a try. Maybe someone else
will spot what is going on.]

...dac

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