[AMBER-Developers] MMPBSA.py defaults

From: Niel Henriksen <niel.henriksen.utah.edu>
Date: Thu, 19 Apr 2012 20:40:02 +0000

Hi,

Just a heads up. It looks like the defaults for MMPBSA.py don't match what the manual says.

For this input:

&general
  receptor_mask=':1-38', ligand_mask=':39', interval=1,
  verbose=1, keep_files=0, entropy=0, netcdf=1, use_sander=0,
/
&pb
/


I get this _MMPBSA_pb.mdin file (note inp, radiopt, sprob ....):

PB
npbopt = 0
istrng = 0.0
bcopt = 5
inp = 2
accept = 0.001
cavity_offset = -0.5692
maxitn = 1000
fillratio = 4.0
iprob = 2.0
space = 0.5
eneopt = 2
dprob = 1.4
radiopt = 1
dbfopt = 1
epsin = 1.0
nfocus = 2
cutnb = 0
epsout = 80.0
fscale = 8
solvopt = 1
smoothopt = 1
sprob = 0.557
cavity_surften = 0.0378


--Niel

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Received on Thu Apr 19 2012 - 14:00:02 PDT
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