Dear all,
I had recently some problems with receptor entropy
calculations (minimization phase) using MMPBSA.py.MPI
so I wanted to check/edit relevant parameters so I
used -make-mdins in the command hoping to obtain
input files:
_MMPBSA_sander_nm_min.mdin
_MMPBSA_nmode.in
But MMPBSA.py.MPI as well as MMPBSA.py program
just wrote these two lines and exited.
----------------------------------------------------
Loading and checking parameter files for compatibility...
Created mdin files. Quitting.
---------------------------------------------------
No mdin files was created in spite the information written by
the program.
Interestingly, this problem appears just in case of entropy calculation.
If I switch to PB,GB or APBS calculation, the -make-mdins flag works
perfectly and relevant mdin files (_MMPBSA_gb.mdin,_MMPBSA_pb.mdin ...)
are successfully
created.
I am using patched actual version of Ambertools13 and Amber12 and I tested
this issue on two
different machines and also on two different molecular systems.
Thank you in advance for any useful comments.
Best wishes,
Marek
PS: Here is for the completeness my in file:
&general
receptor_mask=:11-80
ligand_mask=:1-10
startframe=1
keep_files=2, debug_printlevel=2,
/
&nmode
nmode_igb=0, nmode_istrng=0.0, nminterval=167,
maxcyc=100000, drms=0.1,
/
--
Tato zpráva byla vytvořena převratným poštovním klientem Opery:
http://www.opera.com/mail/
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Received on Wed Mar 12 2014 - 18:00:04 PDT
