When running the MMPBSA script, did you instruct to use sander ?
On 01/31/2017 03:42 PM, Albert wrote:
> 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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--
Vlad Cojocaru, Ph.D., Project Group Leader
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/43241/cojocaru
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Received on Tue Jan 31 2017 - 07:00:04 PST
