[gmx-users] Memory requirement to store trajectories
Hi I would like to determine an estimate of hard disk space required to perform a typical MD simulation using gromacs. To do so, I am thinking of first finding how many bytes are required to store single atom's position, velocity and force in .trr file for a single frame, and then determine total bytes required by multiplying it by total number of atoms and required number of time-frames for a given system. So, can anyone give me an estimate of number of bytes required to store single atom's position, velocity and force in .trr file of gromacs? Also please suggest me if there is any other better approach to determine an estimate of hard disk space required. Thanks Sikandar -- 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: [gmx-users] Memory requirement to store trajectories
On 2013-04-11 20:30, Sikandar Mashayak wrote: Hi I would like to determine an estimate of hard disk space required to perform a typical MD simulation using gromacs. To do so, I am thinking of first finding how many bytes are required to store single atom's position, velocity and force in .trr file for a single frame, and then determine total bytes required by multiplying it by total number of atoms and required number of time-frames for a given system. So, can anyone give me an estimate of number of bytes required to store single atom's position, velocity and force in .trr file of gromacs? Also please suggest me if there is any other better approach to determine an estimate of hard disk space required. Thanks Sikandar grompp prints it for you if it is more than a certain amount (2 Gb I think). -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se -- 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: [gmx-users] Memory requirement to store trajectories
Do a short simulation that will be representative. Measure. Use multiplication. Mark On Thu, Apr 11, 2013 at 8:30 PM, Sikandar Mashayak symasha...@gmail.comwrote: Hi I would like to determine an estimate of hard disk space required to perform a typical MD simulation using gromacs. To do so, I am thinking of first finding how many bytes are required to store single atom's position, velocity and force in .trr file for a single frame, and then determine total bytes required by multiplying it by total number of atoms and required number of time-frames for a given system. So, can anyone give me an estimate of number of bytes required to store single atom's position, velocity and force in .trr file of gromacs? Also please suggest me if there is any other better approach to determine an estimate of hard disk space required. Thanks Sikandar -- 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
