VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Sat Jul 29 2017 - 09:43:05 CDT

Rahul,

Does the path to CWD (after you change it where you have write permissions) contain a space?

Regards,
Christopher Mayne

> On Jul 29, 2017, at 12:45 AM, RAHUL SURESH <drrahulsuresh_at_gmail.com> wrote:
>
> 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


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