Robert, I haven't heard of anyone who has done this in GROMACS yet. My hunch is it will require some changes. Stay tuned to hear from the developers...
David On 5/29/07, Robert fiske <[EMAIL PROTECTED]> wrote:
I am looking to do QM/MM free energy calculations, first I am running tests with the free energy tutorial by David Mobley. I have matched his results using a pure MM free energy run, and am now looking to move to the QM/MM step. I added the methane molecule as my quantum system and tried running the first lambda. At the steep minimization step however I get a bus error, using gdb it comes from nslist being 0 in new_i_nblist, the error occurs in the call from ns.c:979. Looking at the code it seems that the quantum case is taken care of inside the condition of "!bFreeEnergy" Inside the provided bQMM case only the coul pointer is passed to the function that fails, however vdwc is passed in the free energy code (which is set to NULL earlier in the code). So my question is: Is QM/MM free energy calculation possible in the current version of gromacs (3.3.1 modified to work with CPMD is what I'm trying), or is there a parameter option to fix this type of issue? Thank you for any help you can provide Robert Fiske Gogonea Group Cleveland State University _________________________________________________________________ PC Magazine's 2007 editors' choice for best Web mail—award-winning Windows Live Hotmail. http://imagine-windowslive.com/hotmail/?locale=en-us&ocid=TXT_TAGHM_migration_HM_mini_pcmag_0507 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
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