[MMTK] keeping the normal modes array in a file

Jean Didier Pie Marechal JeanDidier.Marechal at uab.cat
Fri May 1 12:55:06 UTC 2009


Hi all,

I want to keep the normal modes vectors in a  file so that I can use them in an outside program. 
I have to same requests:
 
1. what is the correct syntax to do so? I have for the moment in my script an export loop like this:
for n in [6, 7, 8]:
  universe.writeToFile('mode_%d_plus.pdb' % n, conf+scale*modes[n])
  universe.writeToFile('mode_%d_minus.pdb' % n, conf-scale*modes[n])
  universe.writeToFile('file' %n, modes[n].array)

2. IN the only discussion in the archives regarding this type of queries,  Konrad mentioned to be careful in using the vectors for outside MMTK purposes. Could you tell me why?

All the best,
jd

Dr. Jean-Didier Maréchal
Lecturer
Computational Biotechnological Chemistry @ Transmet
Unitat de Química Física
Departament de Química
Universitat Autònoma de Barcelona
Edifici C.n.
08193 Cerdanyola (Barcelona)
Tel: +34.935814936
e-mail: JeanDidier.Marechal at uab.es




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