Ricardo O. S. Soares wrote:
Hello everyone,
which one is used by default in case I do not provide any of them in the
mdp file for molecular dynamics?
You'll have to define "any of them," because if you do not specify the
"constraints" keyword in the .mdp file, then no constraints are used. If you
are indeed specifying some sort of constraints, LINCS is probably default. You
can see for yourself in the mdout.mdp file.
-Justin
Thanks!
---
Ricardo O. S. Soares , MsC.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São
Paulo.
Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.
Phone: +55 16 36024840.
[email protected],[email protected]
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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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