On 6/14/13 8:08 PM, gromacs query wrote:
Dear Justin,
I saw your tutorial (
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/03_solvate.html
)
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
parts!
How to choose optimum box vector in such case?
Omit "-bt cubic" from your command and it should work fine.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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