[AMBER] Problem with MMPBSA

From: Soong Jiaxin <jiaxinsoong.gmail.com>
Date: Wed, 11 Nov 2015 17:26:30 +0800


I'm facing problem with running MMPBSA after modified the internal
dielectric constant to be 2. I have followed the previous suggestion made
in the forum where it is possible to use sander to run the job by creating
mdin file. However, I still faced the following error message despite using
my own mdin file:

InputError: Unrecognized namelist cntrl

My input file was:
 nsnb=99999, ntb=0,
 surften=0.0072, extdiel=80.0, ncyc=0,
 cut=999.0, imin=5, igb=2, intdiel=2,

Please advise.

Thanks and regards,
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Received on Wed Nov 11 2015 - 01:30:06 PST
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