VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Mon May 04 2015 - 11:27:06 CDT

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>