[gmx-users] [Fwd: conjugate gradients with constraints]

[David van der Spoel]

-------- Original Message --------
Subject: 	conjugate gradients with constraints
Date: 	Wed, 11 Jul 2007 21:58:02 +0800
From: 	sunny <sunny_rjh at 163.com>
To: 	<support at gromacs.org>



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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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