Q: SYBYL & Solvaetd Dynamics (fwd)
Do any of you Sybyl users know if there is a way that you can
minimize the disk space required for a solvated dynamics run by storing
only the data for the solvated molecule? I am interested only in the
conformational changes in the solvated molecule and do not care about the
included water molecules. Also I dump the coordinate file to calculate
the optical rotation of the solvated molecule, and the waters make it
very slow to read threw the dumped file.
Thanks in advance,
Steven E. Schafer
S.U.N.Y. Binghamton Chemistry Department
http://chemiris.chem.binghamton.edu:8080
Binghamton, New York USA
p.s. This is the second time I have sent this. I did not recieve a
conformation of it being recieved. Sorry if anyone gets this twice.