Dear Ray, Dear all,
Using non linear Poisson Boltzmann, I thought of trying the option
eneopt=4. However I always get the error: "PB Bomb in pb_read():
combination of eneopt and frcopt is unsupported". I tried all possible
values for frcopt option (0,1,2,3) and also I tried an input without
defining frcopt at all (see below) but everytime the same error. Is the
"eneopt=4" option usable whatsoever ?
Thanks for answering
Best wishes
Vlad
MMPBSA, Nonlinear PB, inp=2, sasopt=2
&cntrl
nsnb=99999, dec_verbose=0, ioutfm=1,
ipb=2, ntb=0, cut=999.0, imin=5,
igb=10, inp=2,
/
&pb
epsin=4, epsout=80, smoothopt=1,
istrng=100.0, pbtemp=300, radiopt=1,
dprob=1.4, iprob=2.0, sasopt=2, saopt=0,
triopt=1, arcres=0.25,
npbopt=1, solvopt=1, accept=0.001,
maxitn=100, fillratio=4.0, space=0.5,
nbuffer=0, nfocus=2, fscale=8, npbgrid=1,
bcopt=5, eneopt=4, scalec=0,
cutfd=5.0, cutnb=15, nsnba=1,
phiout=0, npbverb=1,
decompopt=2, use_rmin=1, sprob=0.557, vprob=1.3,
rhow_effect=1.129, use_sav=1,
cavity_surften=0.0378, cavity_offset=-0.5692,
maxsph=400,
/
--
Dr. Vlad Cojocaru
Computational Structural Biology Laboratory
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/43241/cojocaru
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Received on Wed Oct 12 2016 - 08:00:03 PDT
