http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php CHARMM forums: other user discussions and questions CHARMM Forums - UBB.threads(tm) http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27809#Post27809 Posted by Ramya:
Can I use Chi-Square goodness-of-fit test to study the distribution for the set of conformations generated for the polyalanine using abinitio method? Thanks in advance for any comments/suggestions.]]> Thu, 30 Jun 2011 02:58:04 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=27776#Post27776 Posted by varsha:
Can we use this form for requesting reference articles? (which is not an open access article and very important for dynamics study and related fields) Hope it won't be a headache for CHARMM users. If so, please ignore. ]]> Tue, 28 Jun 2011 03:42:35 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26937#Post26937 Posted by lennart:
The value for IUNIT is not written? If you are running in parallel you need to protect your READ and WRITE statments so that they are only executed on node 0, and add communication code if the other nodes also need to know what has been read. The RD]]> Tue, 29 Mar 2011 02:24:12 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26901#Post26901 Posted by gpat:
Hi Apologies for double-posting. Does anybody know the use of PSETLOC and PSETGLOB subroutines in the charmm source code? Thanks. ]]> Fri, 25 Mar 2011 09:48:21 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26885#Post26885 Posted by gpat:
Sorry for coming back to to this. The following commands worked only for a few replica cycles. But then CHARMM stopped probably to some kind of deadlocking. CALL PSETGLOB() CALL PSND4(RANDI,1) CALL PSND4(RANDJ,1) CAL]]> Thu, 24 Mar 2011 15:00:17 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26859#Post26859 Posted by DanSandbergUCONN:
Thought someone might be able to answer this: In VMD, I'd like to show my first timestep in light gray all the time and then have the newcartoon representation of the system follow its trajectory on top of the original light gray image. Is it pos]]> Mon, 21 Mar 2011 18:12:21 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26816#Post26816 Posted by lennart:
1/ I think there is an MMTSB forum 2/ The message indicates a mismatch between the psf and the trajectory file. A trajectory can ONLY be read with a PSF that matches in number and order of atoms. The numbers 14490 and 852 should tell you something. ]]> Thu, 17 Mar 2011 17:12:23 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26782#Post26782 Posted by Chet M:
Thanks for the help]]> Tue, 15 Mar 2011 13:41:09 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26763#Post26763 Posted by lennart:
See eg mc/mc.src, routine mcinit. There are a number of utility routines for parsing, most of which can be found in util/string.src. ]]> Mon, 14 Mar 2011 11:23:38 CDT http://www.charmm.org/ubbthreads-7-5-5/ubbthreads.php?ubb=showflat&Number=26636#Post26636 Posted by gpat:
Many thanks for this. ]]> Fri, 25 Feb 2011 16:47:50 CST