-------- Original Message --------
Subject: conjugate gradients with constraints
Date: Wed, 11 Jul 2007 21:58:02 +0800
From: sunny <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Dear Sir or Madam:
If I want to do conjugate gradients with constraints, how the
conj_grad.mdp file (as follows) should be modified. I am looking forward
to your kindly suggestions. Thank you!
Ren Jinhong
; Conjugate gradient with morse potential
; in vacuo
; User kerrigan (236)
;
; Input file
;
cpp = /usr/bin/cpp ; location of cpp on linux
constraints = none
integrator = cg
nsteps = 10000
;
; Energy minimizing stuff
;
emtol = 100
emstep = 0.01
nstcgsteep = 1000
nstcomm = 1
morse = yes
coulombtype = Shift
vdw_type = Shift
ns_type = grid
rlist = 1.4
rcoulomb = 1.2
rvdw = 1.2
rcoulomb_switch = 1.0
rvdw_switch = 1.0
epsilon_r = 6.0
Tcoupl = no
Pcoupl = no
gen_vel = no
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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