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Hi Swanand-- > I am running a protein + water shell simulation in xplor-nih and not > surprisingly, waters evaporate after a while. In CHARMM one can use MMFP to > prevent this. Is there an equivalent in xplor-nih? I don't believe Xplor-NIH implements the MMFP potential term. Any thoughts on other mechanisms to prevent water molecules from flying away? Would a very long-range distance restraint do the job? It certainly could prevent MD crashes. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.5 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFFNOO2PK2zrJwS/lYRAmv5AJ9nouNOEvzayzxV3k72EYvUGg1NhgCfQVb1 hCZR1fiy4PuHPsbIUrBEms0= =zUFH -----END PGP SIGNATURE-----
