[AMBER] MMGBSA and dielectric constants

From: Cortopassi, Wilian <wilian.cortopassi.chem.ox.ac.uk>
Date: Wed, 13 Apr 2016 17:37:34 +0100

Dear Amber12 users,

I am trying to set up a MMGBSA calculation with a dielectric constant of 4
but Amber12 is not recognising the "intdiel" variable.

I have seen some people discussing the same problem in:

"Re: [AMBER] mmPBSA.py: mmGBSA and solute dielectric constant"

I tried to use -make-mdins and then to add intdiel=4 in the _MMPBSA_gb.mdin
file, but I still get the same error:

"Unknown variable intdiel="

Could you kindly give me any advice how to sort this problem out?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 13 2016 - 10:00:03 PDT
Custom Search