Dear Amber12,
After reading Hou et al.'s "J. Chem. Inf. Model. 2011, 51, 69–82", which
compares mmGBSA results with different *solute dielectric constant values
(1,2,4)*, we are trying to perform a similar study for our own enzymatic
system.
The question is that Hou et al. used AMBER 9 "MM_PBSA", which allowed
users to adjust solute dielectric constant values with the "intdiel" flag.
However, in AMBER 12, we are unable to tune the solute dielectric constant
values for mm*G*BSA in *mmPBSA.py.MPI*. We have tried tags such as "indi"
, "intdiel", epsin". But the program will say "InputError: unknown
variable ${X} in &gb" (${X}="indi" , "intdiel", epsin"). Could you kindly
let us know if any equivalent tag in AMBER 12 *mmPBSA.py.MPI*? Thanks.* *
*
*
Cheers,
Henry
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Received on Wed Jan 30 2013 - 18:30:03 PST
