Re: [AMBER] MMPBSA failed

From: Albert <>
Date: Tue, 31 Jan 2017 15:42:21 +0100

Yes, sander and pemed.cuda can perform the job without any problems.....
It generated all necessary .rst and .mdcrd files.... :-(

On 01/31/2017 03:28 PM, Vlad Cojocaru wrote:
> Well, it appears that you do have a different issue ... maybe somebody
> else can help further. From the error you report its not easy to guess
> what the issue is .... Are your input files OK? Can you perform your
> PB/GB calculations separately with "sander" ? What are your "mdout"
> files saying, any hint there ? Probably you need to go step by step
> manually in the MMPBSA procedure with full verbose output and try to
> figure out where things go wrong ....

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Received on Tue Jan 31 2017 - 07:00:02 PST
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