Re: [AMBER] Overflow of the Fortran format used to store coordinates in the inpcrd/restart files.

From: Jason Swails <>
Date: Tue, 11 Aug 2015 18:00:03 -0400

On Tue, Aug 11, 2015 at 4:53 PM, Amber mail <> wrote:

> Dear Adrian and Daniel,
> Thanks a lot.. I really appreciate it !
> I was wondering if you could review my control files to double check them
> before starting over !
> I have finished few introductory tutorials, and I encountered many errors
> during this run. Please let me know if this possible !

​ think this thread is evidence that our double-checking is error-prone.
Adrian caught that your input file was missing ig=-1, but I missed that​
(as I'm sure others would as well). When I first started, I used the
manual as a resource for learning about the different input variables and
what they meant. It took a few weeks of doing tutorials and reading the
relevant sections of the manual before I learned what a lot (most?) of them

You can see the set of input files I usually use for my simulations on
Github, hopefully they can be of help to you (notice that they all have
ig=-1, for the abovementioned reasons ;)).


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Tue Aug 11 2015 - 15:30:03 PDT
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