LuLanyuan wrote: > Hello All, > I found sth like a bug regarding the deshuffle index file. I did a simulation > using multiple cpus and -sort -shuffle options. After that I tried to use the > deshuf.ndx file to recover the original atom order for my trr file by trjconv > -n deshuf.ndx ... command. But by checking the output trr using the gmxdump, > I found the oders of x and v were deshuffled while the f oder remained > unchanged. In another word the values of forces were not consistent with > those of positions and velocities in the new trr file. > Is this a bug? And is there anyway to get the correct oder for forces also? Sounds like a bug. The only way is to edit src/tools/gmx_trjconv.c. Please file a bugzilla with an appropriate patch.
> Thanks a lot. > Lanyuan Lu > _________________________________________________________________ > 手机也能上 MSN 聊天了，快来试试吧！ > http://mobile.msn.com.cn/ > _______________________________________________ > 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 -- David van der Spoel, Ph.D. Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se _______________________________________________ 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
