VMD-L Mailing List
From: Bennion, Brian (Bennion1_at_llnl.gov)
Date: Tue Jun 18 2013 - 17:47:56 CDT
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Is there an atom name with the label O-120a ?
I doubt it, once you load in all the log files you have to make sure and rename the labels so that they refer to an actual atom. You will have several labels for the oxgygen atom that are identical although the log files are different.
Brian
________________________________
From: owner-vmd-l_at_ks.uiuc.edu [owner-vmd-l_at_ks.uiuc.edu] on behalf of Prof. Eddie [eackad_at_siue.edu]
Sent: Tuesday, June 18, 2013 2:47 PM
To: Vmd l
Subject: vmd-l: fftk Opt. Charges
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
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