VMD-L Mailing List

From: Reuter Nathalie (reuter_at_bichat.inserm.fr)
Date: Mon Dec 03 2001 - 03:20:45 CST

Dear all,

I am a new user of NAMD (I used Charmm til now) and I try to simulate
boxes of mixed solvent (mixture of water and trifluoroethanol-TFE at
first). I would like to 'wrap' the TFE molecules at the end of each
simulation but it seems that I can 'wrap' only the water molecules with
the 'wrap water' option in the configuration file. Is there in NAMD such
an option for other kind of particles than water ? Or should it be added
in the code ? If it is the case, I would be more thankful if you could
indicate me in which source file.

Thank you for your help,

Nathalie Reuter 

--
Nathalie REUTER, PhD
U.410 INSERM
Faculte de medecine Xavier Bichat
16, rue Henri Huchard
BP 416
75870 PARIS Cedex 18
tel : (33) 01.44.85.61.32
fax : (33) 01.42.28.87.65