[gmx-users] box vectors

[Chandan Choudhury]

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?

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.Abraham at 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
>
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