Thank you very much for your kindful help. Best Regards, Cao, Zhen
ÔÚÄúµÄÀ´ÐÅÖÐÔø¾Ìáµ½: >From: Mark Abraham <[EMAIL PROTECTED]> >Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org> >To: Discussion list for GROMACS users <gmx-users@gromacs.org> >Subject: Re: [gmx-users] call for help >Date:Fri, 11 Apr 2008 18:03:25 +1000 > >²ÜÕé wrote: >> Hello, gmx-users, >> >> I have some problems with the "gmxdump" order. How to transform the >> traj.trr to >> another readable file every two steps? In another word, there are 10000 >> frames in >> the traj.trr file. I would like to transform datas every second frame in the >> traj.trr to another readable file. How to deal with it? > >trjconv > >> It is known that the "g_energy -f" order could write the Potential Kinetic >> energy into a energy.xvg file. I am not sure whether or not this energy containing >> the energy of thermostat? If so, how to output the enery of the ensemble without >> the thermostat? > >There is no "energy of the thermostat" recorded. If you want an NVE >simulation, you have to do one. Read the manual for more information >about the implemented temperature-coupling algorithms. > >Mark >_______________________________________________ >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 _______________________________________________ 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
