[gmx-users] trjconv and multimers

[Anton Feenstra]

David van der Spoel wrote:

> On Thu, 2004-11-18 at 09:11 +0100, Anton Feenstra wrote:
> 
>>Hower, if I do:
>>cyp:~/groel > trjconv -s topol.tpr -f traj.xtc -dump 440 -o test.pdb -pbc cluster
>>
>>and select 'protein' twice (once for clustering, and once for output), I get:
>>
>>Fatal error: Molecule 0 marked for clustering but not atom 4787
>>
> 
> Could it be that you have used shuffling?

Quite right, I did! I'll try again with a .tpr with only protein (.xtc has only protein).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|