[gmx-users] #include "ffG45a3.itp"

HI 1. when i make a .top file myself, i wrote the command #include "ffG45a3.itp". with this command, does it mean that Gromacs will assign the force field parameters automatically for those I do NOT write into the .top file ? 2. the complete data for ffG45a3 are as follows If I simply write "#inc

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

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

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] g_rotacf

Hi, I am sorry if it is the second time I am posting the same thing. Two days back I have posted this but myself couldnt get a copy of the mail. So I am not very sure whether it reached the others member or not. I want to clarify a few of the things about the usage of g_rotacf (for rotational cor

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

> 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