Hi folks, I've been wondering about this for a while. Obviously for NMR the protons are important. So when folks are using PRODRG as Charles suggested and just getting the heavy atoms in CNS format, what techniques are people using to add all the rest of the hydrogens, before cutting pasting them into the global top and par files? Specifically all the extra angles, non-bondeds and impropers?
cheers, Martin > From: Charles at Schwieters.org > > The standard script eginput/gb1_rdc/anneal.py should work fine, with a > caveat: for small molecules you have to determine and input topology > and > parameter information. You mmight look at > http://davapc1.bioch.dundee.ac.uk/programs/prodrg/ > for this purpose. > > best regards-- > Charles _____________________________________________________ Dr. Martin Stoermer Senior Research Officer INSTITUTE FOR MOLECULAR BIOSCIENCE University of Queensland 4072 AUSTRALIA Phone: +61-7-3346 2991 Fax: +61-7-3346 2101 Email:m.stoermer at imb.uq.edu.au http://www.imb.uq.edu.au _____________________________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20090731/7a026106/attachment.html
