how can i do if i want to do Shell Molecular Dynamics(Drude ) with GROMACS VERSION 4.0.7?
I only find you should set "emtol: (1.0) niter: (20) fcstep: (0) [ps2]" in *.mdp file .(GROMACS_4.0 manual) But how i can write the *.gro and *.top ? Are they smae with the traditional MD? And i can not find any more information on the web : http://www.gromacs.org/Special:Search?search=shell&qid=0&ns=main&path= thanks!! regards, Bo Du Department of Polymer Science and Engineering, School of Chemical Engineering and technology, Tianjin University, Weijin Road 92, Nankai District 300072, Tianjin City P. R. China Tel/Fax: +86-22-27404303 E-mail: 2008d...@gmail.com -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
