Hi, In this specific case it could be worth replacing writing .xtc files (using xtc-grps, nstctxout, etc) with writing .trr files in the code. That wouldn't be a lot of work (if you know a bit of C-code ;)).
Cheers, Tsjerk On Sun, Aug 24, 2008 at 5:26 PM, Justin A. Lemkul <[EMAIL PROTECTED]> wrote: > > > Vitaly Chaban wrote: >>> >>> The risk you take with specifying trr-grps in an .mdp file >> >> In the .mdp you can specify to write no TRR coordinates at all and it >> will be the same. :) >> > > Quite true, the only concern I have about implementing this new option would > be novice users who blindly use it, thinking that it would be of benefit to > save disk space. As soon as something goes wrong, and they can't restart > their run, we'll see dozens of emails about it :) > > This is not a problem for you, because you know what you're doing. I > suppose the trr-grps option would be fine, provided there are noticeable > warnings in the documentation about using it. > > My C skills are weak, but how difficult would it be to implement this change > within your current version, basically mirroring the code for xtc-grps? > Again, I don't know if that would be substantially difficult or not, but > you might be able to do it and have the option immediately available to you > :) > > -Justin > >> Really huge files are obtained if to write everything to .trr. It's >> almost impossible to have several runs at once because of disk space >> overflow. Now, we are limited not by processor time but by disk space. >> > > -- > ======================================== > > Justin A. Lemkul > Graduate Research Assistant > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > _______________________________________________ > 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 > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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
