Please look in the manual at how to run MMBPSA ... There is a keyword
that allows you to instruct the script to use sander ....
On 01/31/2017 03:57 PM, Albert wrote:
> probably not, I just run command line:
>
> mpirun -np 12 MMPBSA.py.MPI -O -i 06-mmpbsa.in -o
> FINAL_RESULTS_MMPBSA.dat -sp sol.prmtop \
> -cp com.prmtop -rp rec.prmtop -lp lig.prmtop -y prod*.mdcrd
>
>
> how can we specify to use sander?
>
>
> On 01/31/2017 03:55 PM, Vlad Cojocaru wrote:
>> When running the MMPBSA script, did you instruct to use sander ?
>
>
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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 - 07:30:03 PST
