VMD-L Mailing List

From: RAHUL SURESH (drrahulsuresh_at_gmail.com)
Date: Sat Jul 29 2017 - 03:15:46 CDT

Dear all,

I am doing the molecule parameterization using ffTK tool, currently in
dihedral optimization step. In the opt.Torsional tab, I have loaded all the
requested files (LIG.psf, LIG.pdb and LIG_analogy.par and every scanned log
files). Now on Run optimization, I got an error stating " cannot write to
CWD ". I changed the directory to write accessible location from Tkconsole
and it works. But in between I end up in another error.

*couldn't open "parZeroFile.par": invalid argument*
*couldn't open "parZeroFile.par": invalid argument*
* while executing*
*"open parZeroFile.par w"*
* (procedure "calcMM" line 35)*
* invoked from within*
*"calcMM $psf $pdb $dihToFit $namdbin $parlist"*
* (procedure "::ForceFieldToolKit::DihOpt::optimize" line 107)*
* invoked from within*
*"::ForceFieldToolKit::DihOpt::optimize"*
* (procedure "::ForceFieldToolKit::gui::doptRunOpt" line 64)*
* invoked from within*
*"::ForceFieldToolKit::gui::doptRunOpt "*
* invoked from within*
*".fftk_gui.hlf.nb.dihopt.runOpt invoke "*
* invoked from within*
*".fftk_gui.hlf.nb.dihopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.dihopt.runOpt state !pressed;
.fftk_gui.hlf.nb.dihopt.runOpt invoke } "*
* (command bound to event)*

What is it all about? Any clue on this issue will do a great help to me. 

-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*