Amit Choubey wrote:
Make your box bigger?
Box size is unrelated to trjconv. Periodicity effects will still apply - things
will diffuse no matter how large you try to make the box.
-Justin
2011/1/6 yuanyuan wang <[email protected] <mailto:[email protected]>>
dear all,
I am doing a simulation that have many chains in a box ,
and I can find a center for them after serval tries.
I use almost every option of trjconv,-pbc
mol,atom,res,whole,nojump , -ur compact, -center , -box to got
bigger box, and -boxcenter, -fit ..
still some chain cannot convert into box. them jump from
one box to another ,
is there any ways that they not jump to another box?
thanks a lot.
yuanyuan
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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