Paymon Pirzadeh wrote:
I have a box of crystal (from another simulation) and a box of solvated
protein. Now I want to put the protein close to my crystal.
Use editconf to define a box for your new system, use -center on each component
as appropriate, and cat the two .gro files together (removing the duplicate box
info, etc that will be placed in the middle of the new file).
-Justin
Payman
On Fri, 2009-09-18 at 09:04 +1000, Mark Abraham wrote:
Paymon Pirzadeh wrote:
Hello,
Are there any links on how we can merge two simulation boxes to make a
single configuration? What technicalities should be considered?
Define "merge". There's a whole pile of issues depending what you mean.
Why can't you build initial coordinates up from scratch, rather than
"merge" some pre-existing sets?
Mark
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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