From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Sat Jul 29 2017 - 10:10:51 CDT

Rahul,

NAMD can be pretty particular regarding parameter files. Check your LIG.analogy.par file to make sure that there is an empty line after the END statement at the bottom of the file.

Regards,
Christopher Mayne

> On Jul 29, 2017, at 8:04 AM, RAHUL SURESH <drrahulsuresh_at_gmail.com> wrote:
>
> Dear sir
>
> On Sat, 29 Jul 2017 at 8:13 PM, Mayne, Christopher G <cmayne2_at_illinois.edu <mailto: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 <mailto: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
>
> <errorlog.txt>


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