Dear Amber users!
I would like do count distances between ligand & protein im my
dynamics file. What I have to do if I want to have in my output file
closest distances between lingan and protein in each frame?
I have tried to use carnal with this example:
#Simple Coordinate Averaging
FILES_IN
PARM p1 wi1.top;
STREAM s1 md1_wi1.mdrst;
FILES_OUT
DISTRIBUTION d1 file MIN;
DECLARE
GROUP g1 (RES 1-264);
GROUP g2 (RES 265);
OUTPUT
DISTRIBUTION d1 0.0 5.0 5 DIST g1 g2;
END
but in the output I have only closest distances in the dynamics, and
I would like to get anwset which RES/ATOMS are closest tho the ATOM
from my ligand in each frame.
Please help me
Pawel Gruszczynski
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Received on Sun Feb 05 2006 - 06:10:05 PST
