Is it possible to use position restraints:
define = -DPOSRES
during an energy minimization? I tried to do that but it looks like all
atoms are moved during minimization:
; VARIOUS PREPROCESSING OPTIONS =
title =
cpp = /lib/cpp
include =
define = -DPOSRES
; IMPLICIT SOLVENT OPTIONS =
implicit-solvent = GBSA
gb-algorithm = OBC
; RUN CONTROL PARAMETERS =
integrator = steep
; start time and timestep in ps =
tinit = 0
dt = 0.001
nsteps = 1000
; ENERGY MINIMIZATION OPTIONS =
emtol = 0.00001
emstep = 0.01
nstcgsteep = 1000
Thanks!
Gianluca
-----------------------------------------------------
Gianluca Interlandi, PhD gianl...@u.washington.edu
+1 (206) 685 4435
http://artemide.bioeng.washington.edu/
Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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