http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php CHARMM forums: general chemistry discussions CHARMM Forums - UBB.threads(tm) http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26419#Post26419 Posted by aaa:
Thanks for your reply! I'll start with systems with known affinities. ]]> Tue, 01 Feb 2011 18:13:56 CST http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=25842#Post25842 Posted by Ramya:
Hi, Thank you. I will check that first.]]> Mon, 22 Nov 2010 00:38:29 CST http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=25647#Post25647 Posted by rich:
Dear Dr Venable, Thank you for the response. However, when I click on your initials and 'view profile' I get the following error. 'You do not have permission to view user profiles. Please click back to return to the previous page.' Can you]]> Tue, 19 Oct 2010 12:32:30 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=24859#Post24859 Posted by rmv:
Or maybe check the latest CHARMM force fields, esp. CGenFF, for maximum compatibility. PRODRG does not appear to support CHARMM file formats or force fields, so extreme caution is advised; there are better choices.]]> Tue, 13 Jul 2010 13:14:03 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=24007#Post24007 Posted by A. Grosdidier:
Dear CHARMM users, In 2007, we published the first release of our docking software EADock which is based on the CHARMM force field [1]. In 2009, the performance of a second release has been measured on a representative set of 260 protein-ligand co]]> Wed, 14 Apr 2010 10:20:11 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=23465#Post23465 Posted by urbashi:
What are basic nessisities of GCMC over MC, Kindly give certain examples. Please help me giving ur sugessions regarding this topic or searching areas.]]> Thu, 18 Feb 2010 04:22:04 CST http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=23348#Post23348 Posted by Kenno:
I'd expect (explicit) water to have an important influence on the conformational preference of peptides.]]> Fri, 05 Feb 2010 16:33:50 CST http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=22527#Post22527 Posted by rmv:
Try Gaussian manual or helpdesk, or maybe CCL list. ]]> Fri, 16 Oct 2009 12:46:42 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=22448#Post22448 Posted by lennart:
Ther are scripts to do this in the Script Archive. To get the correct density you can run a constant pressure MD simulation after the initial setup.]]> Fri, 09 Oct 2009 08:17:20 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=21475#Post21475 Posted by lennart:
P(A|B,C)=P(A)]]> Tue, 07 Jul 2009 02:15:25 CDT