VMD-L Mailing List

From: Charles McCallum (mmccallum_at_uop.edu)
Date: Fri May 16 2003 - 01:04:12 CDT

That's just what I was thinking too --- you could run analysis tools on
the output trajectory files. Use the "select" command in charmm and
you should be able to do it.

Cheers,

Mike
On Thursday, May 15, 2003, at 16:00 US/Pacific, Ioana Cozmuta wrote:

> Hi,
>
> Just a guess: I think you can calculate that, you have the velocities
> for each atoms
> in the trajectory file so with a script you can calculate from the
> velocities the temperatures, right, separately for the solute and
> solvent?
> Just that you need to know the order the atoms are written out in the
> trajectory file :)
>
> Ioana
>
> On Thu, 15 May 2003, John Stone wrote:
>
>>
>> Hi,
>> Neither VMD nor NAMD can do this presently.
>> I checked with Jim (main NAMD developer) to make sure.
>>
>> Thanks,
>> John Stone
>> vmd_at_ks.uiuc.edu
>>
>> On Wed, May 14, 2003 at 09:55:35PM +0100, Shantenu Jha wrote:
>>> Can NAMD/VMD be used to determine the solute & solvent temperatures
>>> separately?
>>>
>>> Thanks.
>>> Shantenu
>>>
>>
>> --
>> NIH Resource for Macromolecular Modeling and Bioinformatics
>> Beckman Institute for Advanced Science and Technology
>> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
>> Email: johns_at_ks.uiuc.edu Phone: 217-244-3349
>> WWW: http://www.ks.uiuc.edu/~johns/ Fax: 217-244-6078
>>
>
> 

--
C. Michael McCallum                        
http://chem.cop.uop.edu/cmmccallum.html
Associate Professor
Department of Chemistry, UOP
mmccallum .at. uop . edu                (209) 946-2636 v  / (209) 
946-2607 fax