Hi. I'm on QM/MM simulation (gromacs-gaussian03).
I exactly followed under reference, but I could't success. http://wwwuser.gwdg.de/~ggroenh/EMBO2004/html/qmmmvacuum.html#top I checked presence of two LA atoms in [ atoms] of TOP file. Also, I checked under [ dummies 2] and [ constraints ]in Top file. (I think, [ dummies 2] = [ virtual_sites 2] but, [ virtual_sites 2] in 4.x.x Gromacs, [ dummies 2] in 3.x.x) [ dummies 2] 1279 906 904 1 0.72 1280 938 936 1 0.72 [ constraints ] 906 904 2 0.153 938 936 2 0.153 And then, I did GROMPP, I got this error message. (In reference, there is a "run.scr " step which is multiple GROMPP and MDRUN running scripts.) 'Atom type "LA" not found' I think grompp doesn't recognize atom "LA" on [ atoms ] as dummies. Any suggestions? Regards. yoochan,-- gmx-users mailing list [email protected] http://lists.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
