Dear Charles, When I lowered the force constants for the metal-cluster relevent bonds and angles, there wrill be more violations upon generating PSF files. I think perhaps that it is better to incoporate metal-cluster constraints via H-bond as I did in Cyana. We have got all the constraint files for metal cluster but don't know how to do it in xplor-NIH. Could you please do me a favor? Thanks! Hongyan
Quoting Charles at Schwieters.org: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hello Hongyan-- > > > Thanks for your advice. I don't know how to vary Cd-S distances and > > angles when generating PSF file. Any suggestions? > > Try lowering the force constant for the relevant bonds and angles. > > best regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.6 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> > > iD8DBQFGJOGBPK2zrJwS/lYRAtucAJ43PPQ/IvG+hPp230NZ05bWHVQBdACeLDtq > zbxDiOTiDr8C1A+F2Twe/AE= > =CWrj > -----END PGP SIGNATURE----- > Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong
