Liu, Liang wrote:
Firstly I want to thank for your reply, yes, it should be position
restraint.
I don't know how to reply in the thread, actually that was my first
post. Therefore I have to ask you here, hope it also work to you.
Simply reply to the message. The discussion needs to stay on the list. The
members are not private tutors.
My question is how to perform a position restraint simulation with the
heavy atom constrained to its initial position by a harmonic potential
E=k(r-r0)^2,
which changes with k equal to 0, 10, 20, ..., 90, 100, and so on?
You can adjust the force constant in the posre.itp file. There is no automated
way of decreasing or increasing a restraint; independent simulations must be run
on the different topologies.
-Justin
Thanks, and any helps will be highly appreciated.
--
Best,
Liang Liu
--
========================================
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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