On Thu, Dec 8, 2011 at 12:33 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote:
> On 8/12/2011 2:54 PM, Chandan Choudhury wrote: > > Thanks everyone for the responses. I should have framed my question much > more precisely. I am trying to use the template.c code of (gmx_4.0.7) and > within this, I want to take care of PBC. To do this, I should be having the > knowledge of box dimensions. How can this done? > > > Check out the code of g_bond or g_dist to see how to get access to the box > information from the trajectory, and how that might be used. Note that it's > important to get the data from the trajectory frame rather than the .tpr > when the former varies, and I am not sure that the code of those tools does > this correctly at the moment, or in 4.0.7 (see > http://redmine.gromacs.org/issues/834). > > Mark > Thanks Mark for the response. I did look at the code of g_hbond and g_dist. Truly speaking, I couldnot decode any information from it. Actually, I dont have such a broad knowledge in C. Can some one point me out what functions/variables should be called in template.c (gmx_4.0.7) to obtain the box vectors. Chandan > > > > I also know that the g_energy prints the box vector with the simulation > time. But, trjconv -dump also writes the box vectors in the pdb file. > > Chandan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > > On Thu, Dec 8, 2011 at 3:33 AM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > >> On 8/12/2011 4:36 AM, Chandan Choudhury wrote: >> >>> >>> Dear gmx_users, >>> >>> I am using gmx_4.0.7. I need to print the box vectors from the >>> trajectory of a simulated system. How can this be achieved? Can someone >>> help me out? >>> >> >> g_energy on the .edr file (assuming that the vectors actually vary). >> >> Mark >> >> -- >> gmx-users mailing list gmx-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 list gmx-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 >
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