[AMBER] disable minimization in nmode MMPBSA.py

From: Carlos Modenutti <cpmode.gmail.com>
Date: Fri, 15 May 2015 18:02:22 -0300


I need to calculate the normal mode entropy for a series of complexes.
For that aim, I'm developping a new method that performs the minimization
outside of mmpbsa.py, and therefore I need to disable this minimization
step within &nmode itself.
I've tried using maxcyc=0, but it didn't work since it needs a positive
integer in this variable.

In the meantime I'm setting maxcyc=1 and drms=100 hoping that the minimized
structures I'm inputting into the nmode calculation won't get modified
significantly. However, I'd like to find a more elegant way of solving this
problem, if possible bypassing the whole minimization process.

I've tried digging into the MMPBSA.py source code
(MMPBSA_mods/calculation.py) to find an option to bypass the minimization
step but coudn't get very far with it.

Could you please let me know if this would be possible?
Any other advice would be greatly appreciated.


Carlos Modenutti
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Received on Fri May 15 2015 - 14:30:03 PDT
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