AMBER Archive (2009)

Subject: Re: [AMBER] nmod no run proprely in mmbsa

• Previous message: Hemant Kumar: "Re: [AMBER] error in output file"
• In reply to: mohamed mohamed: "[AMBER] nmod no run proprely in mmbsa"
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On Thu, Apr 23, 2009, mohamed mohamed wrote:
>
> Calc entropy
> forrtl: severe (39): error during read, unit 53, file /home/mohamed/lens/charge/rlmod/OUTDM/DM/1-2/mmpbsa2/sanmin_com.1.restrt

Since this restrt file is (apparently) a binary format file, it may be
tough to debug this. Make sure it is not something like a zero-length
file (in which case, you have to search for the error in the
minimization step). Look for any hint of errors in the minimization
step anyway. You may have to run the various steps by hand to see what
is going wrong.

[The MM-PBSA scripts are helpful to organize things when everything
works, but can be quite frustrating to debug when things fail. We are
working on better ways of handling things.]

...good luck....dac

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• Previous message: Hemant Kumar: "Re: [AMBER] error in output file"
• In reply to: mohamed mohamed: "[AMBER] nmod no run proprely in mmbsa"
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