Re: [gmx-users] Re: groups to write to trr

2008-08-24 Thread Tsjerk Wassenaar
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]> wr

Re: [gmx-users] Re: groups to write to trr

2008-08-24 Thread Justin A. Lemkul
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, thin

[gmx-users] Re: groups to write to trr

2008-08-24 Thread Vitaly Chaban
> 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. :) 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 overflo