Thanks Ray for the tip...I will try with frcopt=5 ..... frcopt=0 is not allowed with eneopt=4 at the moment ... What does 5 do ?
Best
Vlad
On October 12, 2016 5:32:36 PM GMT+02:00, Ray Luo <rluo.uci.edu> wrote:
>Hi Vlad,
>
>Okay this is because the entry was not updated in the manual. Please
>check the keyword combination in the test case for pb_np3m. The frcopt
>should be 5 to match the eneopt=4. However, I think it should also
>allow users to set frcopt=0, even if force is always computed.
>
>All the best,
>Ray
>--
>Ray Luo, Ph.D.
>Professor
>Biochemistry, Molecular Biophysics, Chemical Physics,
>Chemical and Biomedical Engineering
>University of California, Irvine, CA 92697-3900
>
>
>On Wed, Oct 12, 2016 at 7:44 AM, Vlad Cojocaru
><vlad.cojocaru.mpi-muenster.mpg.de> wrote:
>> 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 - 10:30:02 PDT
