VMD-L Mailing List

From: Martin Jones (mkjones_at_uabmc.edu)
Date: Fri May 24 2013 - 14:57:25 CDT

I don't see any of the lines about MAP. If I type:

volutil -o 4ake-target_autopsf.situs -pad -smooth 2.5 mdff_sim9472389537595394.dx

Then nothing happens, except a blank line is written to the DOS Window.

If I type

volutil

I get the same thing, a blank line.

If I type

package require volutil

then it writes

1.3

-----Original Message-----
From: Ryan McGreevy [mailto:ryanmcgreevy_at_ks.uiuc.edu]
Sent: Friday, May 24, 2013 2:37 PM
To: Martin Jones
Cc: vmd-l_at_ks.uiuc.edu
Subject: Re: vmd-l: MDFF difficulties with mdff sim command

The DOS window should look like:

Info) volmap: Computing bounding box coordinates
Info) volmap: grid minmax = {-23 -35 -39} {19 25 18}
Info) volmap: grid size = 42x60x57 (0.5 MB)
Info) volmap: writing file "C:/mdff_sim5400057963747558.dx".
MAP <- "C:/mdff_sim5400057963747558.dx"
MAP :: gaussian blur (sigma = 2.5, regular) MAP :: pad by x:9 9 y:9 9 z:9 9 MAP -> "4ake-target_autopsf.situs"

Stats for MAP:
  WEIGHT: 1
  AVERAGE: 0.0439921
  STDEV: 0.139313
  MIN: 0
  MAX: 1.00588
  PMF_AVG: 0.0357282

After that temporary .dx is written, the VMD plugin /volutil/ is run to blur it (e.g. volutil -o $filename -pad -smooth $sigma $tmpDX where $sigma is .5*$targetResolution and $tmpDX is the name of the temporary .dx). That .dx file should also be automatically deleted as well, but you can read it so for some reason your VMD is stopping after it makes the .dx file.

Martin Jones wrote:
> The situs file is not there. Nothing is logged in the VMD DOS Window after volmap.
>
> What program is supposed to run next?
>
> -----Original Message-----
> From: Ryan McGreevy [mailto:ryanmcgreevy_at_ks.uiuc.edu]
> Sent: Friday, May 24, 2013 1:42 PM
> To: Martin Jones
> Cc: vmd-l_at_ks.uiuc.edu
> Subject: Re: vmd-l: MDFF difficulties with mdff sim command
>
> That .dx file is just a temporary file VMD creates before blurring it to the appropriate resolution and writing out the final file which is the 4ake-target_autopsf.situs. Check your current VMD working directory for the 4ake-target_autopsf.situs file.
>
> Martin Jones wrote:
>
>> Hello,
>>
>> I have started the MDFF tutorial, using VMD for WIN32 1.9.1 on
>> Windows
>> 7 (64 bit). The MDFF is version 0.2.
>>
>> When I issue the following command on page 9
>>
>> mdff sim $sel -res 5 -o 4ake-target_autopsf.situs
>>
>> Instead of a situs file, a dx file is created, e.g.
>>
>> mdff_sim5932482353380174.dx
>>
>> The first few lines of which is:
>>
>> # Data calculated by the VMD volmap function
>>
>> object 1 class gridpositions counts 43 61 57
>>
>> origin -22.5 -34.5 -38.5
>>
>> delta 1 0 0
>>
>> delta 0 1 0
>>
>> delta 0 0 1
>>
>> ...
>>
>> And the DOS window also reports (a different attempt is shown):
>>
>> Info) volmap: Computing bounding box coordinates
>>
>> Info) volmap: grid minmax = {-23 -35 -39} {20 26 18}
>>
>> Info) volmap: grid size = 43x61x57 (0.6 MB)
>>
>> Info) volmap: writing file "c:mdff_sim5816507840443639.dx".
>>
>> Any help would be appreciated!
>>
>> Thanks,
>>
>> Martin
>>
>> ______________________________
>>
>> _ _
>>
>> Martin K. Jones
>>
>> University of Alabama at Birmingham
>>
>>
>
>