Re: [gmx-users] problem in converting coarse grained structure to fine strcture
I used the command g_fg2cg to convert a coarse grained structure into corresponding fine strcture, and i found that the water molecues can be transformed correctly, but there is a big mess in the protien , and i could not get correct protein strcture, can anyone give me some suggestion? g_fg2cg only generates an atomistic input structure for the actual reverse transformation run. The atoms are placed at random position within the CG-beads and thus the protein is supposed to be a big mess after this step. Please read http://md.chem.rug.nl/cgmartini/index.php/tutorial/reverse-transformation; for a more extensive explanation. Groetnis, Djurre -- gmx-users mailing listgmx-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
Re:Re: [gmx-users] problem in converting coarse grained structure to fine strcture
Dear Groetnis, Thank you very much for your nice suggestion. BW Fugui At 2013-03-26 17:34:08,Djurre de Jong-Bruinink djurredej...@yahoo.com wrote: I used the command g_fg2cg to convert a coarse grained structure into corresponding fine strcture, and i found that the water molecues can be transformed correctly, but there is a big mess in the protien , and i could not get correct protein strcture, can anyone give me some suggestion? g_fg2cg only generates an atomistic input structure for the actual reverse transformation run. The atoms are placed at random position within the CG-beads and thus the protein is supposed to be a big mess after this step. Please read http://md.chem.rug.nl/cgmartini/index.php/tutorial/reverse-transformation; for a more extensive explanation. Groetnis, Djurre -- gmx-users mailing listgmx-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 -- gmx-users mailing listgmx-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
[gmx-users] problem in converting coarse grained structure to fine strcture
Dear gromacs users, I used the command g_fg2cg to convert a coarse grained structure into corresponding fine strcture, and i found that the water molecues can be transformed correctly, but there is a big mess in the protien , and i could not get correct protein strcture, can anyone give me some suggestion? BW Fugui -- gmx-users mailing listgmx-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
