VMD-L Mailing List

From: Pawel Kedzierski (pawel.kedzierski_at_pwr.edu.pl)
Date: Sat Dec 13 2014 - 03:33:28 CST

W dniu 12.12.2014 o 17:48, John Stone pisze:
> Hi,
> I've updated the plugin to correct the parsing of "TOTAL2" to
> "POTENTIAL" used by the current version of NAMD per your suggestions.
> Thanks for reporting this.
Thanks John,
Pawel Kędzierski

>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Fri, Dec 12, 2014 at 09:35:54AM +0100, Pawel Kedzierski wrote:
>> Dear VMD developers (and users),
>>
>> There is a small glitch with the VMD plugin "Extensions->Analysis->NAMD
>> Plot" which prevents plotting of potential energy. Some versions of
>> NAMD2 ago, the respective column in the tables printed out by NAMD2 was
>> "TOTAL2" and the plugin still searches for that header, spitting errors
>> if this column is selected for the plot.
>>
>> The fix is very simple so everyone can do it for himself with just a
>> text editor. Simply locate the file namdplot.tcl in your VMD
>> installation (should be in plugins/noarch/tcl/namdplot1.1/namdplot.tcl
>> as for VMD 1.9.2beta1), and replace all occurrences of words:
>>
>> TOTAL2 to POTENTIAL
>> yplottotal2 to yplotpotential
>>
>> (the second one is not strictly necessary but for naming consistency).
>> It would be nice if this small fix could make its way to the distributed
>> version of VMD.
>> Thanks,
>> Pawe?? K??dzierski
>>
>>
>>