VMD-L Mailing List

From: RAHUL SURESH (drrahulsuresh_at_gmail.com)
Date: Sat Jul 29 2017 - 10:04:57 CDT

Dear sir

On Sat, 29 Jul 2017 at 8:13 PM, Mayne, Christopher G <cmayne2_at_illinois.edu>
wrote:

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

I think I have overruled this error. But I am not able to run my
optimisation with an error stating " namd2.exe has stopped working "

On further details,

Error charm++ standalone mode (not using charmrun) ....

I have attached the error details. Please check.

>

> 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*
>
>
>