VMD-L Mailing List
From: Prof. Eddie (eackad_at_siue.edu)
Date: Tue Jun 18 2013 - 16:47:25 CDT
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Hi all,
I generated all the water interactions with my ligand using gaussian. I've
setup everything tin fftk in the opt. charges part. I then try to optimize
using the default (or simulated annealing as I get the same error for
both):
atomselect: cannot parse selection text: name O-120a and resname LIG
while executing
"atomselect $refmolid "name [lindex $atomList $i] and resname $resName"
frame $i"
(procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 213)
invoked from within
"::ForceFieldToolKit::ChargeOpt::optimize"
(procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
The file is there (Lig-Acc-O-120a.log/chk) and the log says it had
finished. Is this a problem of quotation or something? I am using vmd
1.9.2a26.
Thanks,
Eddie
-- _________________________________________________________ Edward Ackad, Ph.D <http://www.siue.edu/%7Eeackad> Assistant Professor of Physics Computational Nanophotonics Southern Illinois University Edwardsville (618) 650-2390
- Next message: Bennion, Brian: "RE: fftk Opt. Charges"
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