[gmx-users] choosing box vectors
gromacsquery at gmail.com
Sat Jun 15 02:28:22 CEST 2013
Thanks a lot. I used this and it works fine:
editconf -f final.pdb -o final.gro -c -d 0.0
On Sat, Jun 15, 2013 at 3:09 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 6/14/13 8:08 PM, gromacs query wrote:
>> Dear Justin,
>> I saw your tutorial (
>> But my case is different. I can not even generate tpr file (trjconv as
>> tutorial says) as it need box info
>> Can you please suggest what can be the best possible way? If I just use
>> system size dimension (X, Y Z) and do mimization it break my system in
>> How to choose optimum box vector in such case?
> Omit "-bt cubic" from your command and it should work fine.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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