I appreciate your suggestion! It shouldn't be hard; a quick look tells me there are only some unconventional "tags" (compared to the standard charmm ff defs) in this ff definition the porting script has to cope with. I'll address the matter as soon as we're done with the port supporting cmap. It probably won't be tested though...
Cheers, Par Bjelkmar > I would like to suggest that you include the > carbohydrate force field of J Brady (CSFF). Here are > some references and download sites > > Journal of computational chemistry 2002, vol. 23, > no13, pp. 1236-1243 > http://people.cs.uct.ac.za/~mkuttel/downloads.html > > Thanks > > Gil Claudio > > > > Dear gromacs users, > > > > I'm a new PhD student in Erik Lindahl's group and we > > are currently > > working on an "official" implementation of the > > charmm ff in gromacs > > which also supports CMAP. There's still some more > > work needed on the > > CMAP part but we intend to have a (thoroughly) > > tested version of the > > protein lipid charmm force field completed New > > Yearish. The problem with > > the multiple entries (see thread "CHARMM force field > > implementation in > > Gromacs" in gmx-users) of certain (proper) dihedrals > > where at least one > > has a multiplicity > 5 is also supported by adding a > > new dihedral > > type. > > > > The testing of other system types is something we > > would like to > > outsource on the gromacs users interested in them > > since we don't > > normally study other systems than protein-lipid ones > > in the group. If > > you have a specific system you would like to test in > > our new gromacs > > version and cannot wait until it's released, please > > contact me and we > > could arrange something. > > > > Yours, > > Pär > > -- > > > ***************************************************************** > > Pär Bjelkmar Stockholm Center for > > Biomembrane Research > > Tel: +46-8-16 2746 Dep of Biochemistry and > > Biophysics > > Fax: +46-8-15 3679 Stockholm University > > [EMAIL PROTECTED] 10691 Stockholm, Sweden > > ***************************************************************** > > > > ____________________________________________________________________________________ > Want to start your own business? > Learn how on Yahoo! Small Business. > http://smallbusiness.yahoo.com/r-index > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- ***************************************************************** Pär Bjelkmar Stockholm Center for Biomembrane Research Tel: +46-8-16 2746 Dep of Biochemistry and Biophysics Fax: +46-8-15 3679 Stockholm University [EMAIL PROTECTED] 10691 Stockholm, Sweden ***************************************************************** _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
