Hi AMBER users and developers,
I am trying to edit the UREABOX unit, in order to reduce the urea
concentration from 8M, to
lower values.
I am following this procedure suggested by Ross Walker:
http://archive.ambermd.org/200804/0315.html
The problem I am having is that after I equilibrate the new urea box,
xleap does not recognize the URE residues when I attempt to load the pdb.
Does anyone have any suggestion how to deal with this problem?
I found in an older post that it is possible to save the box as an .off file
and after it's equilibrated, replace the old coordinates with the new ones.
Would you recommend this workaround?
Any help would be appreciated...
Thank you very much.
--
Antonios Samiotakis
Department of Physics
University of Houston
4800 Calhoun Rd
SR1 Rm 629G, Houston
TX, 77204
e-mail: asamiotakis2_at_uh.edu
http://www.phys.uh.edu/~mscheung/antonios.htm
Tel: 713-743-3725
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Received on Mon Jan 25 2010 - 09:30:02 PST
