VMD-L Mailing List

From: Hyunjin Kim (hyunjink_at_andrew.cmu.edu)
Date: Mon May 04 2015 - 11:37:38 CDT

Thanks. I attach the error text as a file.

> Hyunjin,
>
> Please cc VMD-L on your email so that others can benefit from the
> discussion.
>
> The use of relative paths for OPTTEMP and min-bondangles should be OK
> since clicking the "Run Optimization" both creates the temp files, and
> then runs NAMD from the CWD in the background; these files are deleted
> prior to returning control to the GUI. Rather than assuming this is the
> error, can you tell me what the exact error text is?
>
> Regards,
> Christopher Mayne
>
>
> On May 4, 2015, at 11:21 AM, Hyunjin Kim wrote:
>
>> Thanks. That fixed the error.
>> When I click the "Run Optimization", fftK automatically generates
>> "min-bondangles.conf" file and the OPTTEMP.par" is generated in the same
>> directory as the other files located. However, the following lines in
>> the
>> "min-bondangles.conf" do not include proper paths unlike the other lines
>>
>> parameters OPTTEMP.par
>> outputName min-bondangles
>>
>> Please see the attached file. This gives me another error. What do I
>> have
>> to do to set the path for these lines?
>>
>> Thanks.
>>
>> Hyunjin.
>>
>>
>>
>>> Hyunjin,
>>>
>>> This is most likely because the upon startup the CWD for Windows
>>> installs
>>> in the protected portion of the disk. Try opening the Tk Console
>>> (Extensions -> Tk Console) and 'cd' to a directory where you have write
>>> privileges, e.g., your home directory.
>>>
>>>
>>> Chris
>>>
>>> On May 3, 2015, at 2:55 AM, Hyunjin Kim wrote:
>>>
>>>> Hi,
>>>>
>>>> When I ran "simulated annealing" for optimizing bonded parameters, the
>>>> following error occurred:
>>>>
>>>> "Cannot write to CWD (required for temporary files)".
>>>>
>>>> This error seems to occur, since I do not define "output path" for the
>>>> working directory before this optimization. However, I do not have
>>>> idea
>>>> how to do.
>>>>
>>>> I am using "vmd192beta1win32".
>>>>
>>>> Thanks.
>>>>
>>>> Hyunjin.
>>>>
>>>>
>>>
>>>
>> <min-bondangles.conf>
>
>


  • application/octet-stream attachment: ba.log