Anthony Cruz wrote:
Hi:
I want to make a simulation of a small pepetide in a box of water but I want
to freeze or restrain the movement of all water molecules that have a
distance grater that 3 A from the protein surface. Right know the water that
are within 3 A of the protein, have a different residue name (SHL) and the
other water molecules have the normal resname (SOL) How I could do the
restrain???
use make_ndx to make an index file and freeze all SOL
Thanks.
Anthony
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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