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Hello Attila-- > > I wish to use stochastic boundaries for a water-shell in xplor-nih. I > see that the instructions are there in the manual and that the sbound > commands are pretty similar to the ones in Charmm/Insight, however, I > do not see how I could build up the potential table other than by > using the MFFGEN1.EXE file from Dr. Brooks (which I have never used > before and seems pretty complicated to me). Is there any easy way to > do this? > I'm sorry, but I don't have any additional information on how to generate the spline coefficients for the boundary- I have never done this myself. Perhaps someone else has an idea... best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJ74JKPK2zrJwS/lYRAojWAJwOhX2NlkqgreEsTeMHWiM9g7UHFQCfaukR yKN7YZypcbPVjKiMkI6sGSs= =7vxd -----END PGP SIGNATURE-----
