Thomas,
information about geometry constraints defined in the P2N file and
applied during geometry optimization - when using the Gaussian program
- only at R.E.D. Server or at R.E.D. Server Development; these pieces
of information are not yet written .
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#3 - to be
done...
regards, Francois
----- Forwarded message from fan.wang.q4md-forcefieldtools.org -----
Date: Fri, 16 Dec 2011 17:35:18 +0100
From: Fan Wang <fan.wang.q4md-forcefieldtools.org>
Reply-To: q4md-fft.q4md-forcefieldtools.org, Fan Wang
<fan.wang.q4md-forcefieldtools.org>
Subject: [q4md-fft] Constraint during geometry optimization
To: q4md-fft Mailing list <q4md-fft.q4md-forcefieldtools.org>
Cc: Francesco Pietra <francesco.pietra.accademialucchese.it>,
Francesco Pietra <chiendarret.gmail.com>, Albert
<mailmd2011.gmail.com>, "Crystal.CHIA-YU Ku"
<crystal.chia.yu.gmail.com>, Oliver Kuhn <oliver.kuhn.uni-due.de>,
ABEL Stephane 175950 <Stephane.ABEL.cea.fr>
Dear All,
The implementation of constraint(s) during geometry optimization is
now available in R.E.D. IV / R.E.D. Server
This new feature is limited to the interface of the Gaussian program,
so far; to be extended to the use of the GAMESS and Firefly programs.
Four types of constraints are handled in the P2N file format by using
the following formats:
- Cartesian coordinates can be constrained:
REMARK GEOM-OPT-CONSTRAINT W
- A bond between two atoms can be constrained:
REMARK GEOM-OPT-CONSTRAINT W X dst.val.
- An angle between three atoms can be constrained:
REMARK GEOM-OPT-CONSTRAINT W X Y agl.val.
- A dihedral angle between four atoms can be constrained:
REMARK GEOM-OPT-CONSTRAINT W X Y Z dhl.val.
* 'W', 'X', 'Y' and 'Z' are the atom numbers in the atom order of the
considered molecule
* dst.val. is the distance value between the two considered atoms in
Angstrom ( 0 < value >= 10)
* agl.val. is the angle value between the three considered atoms in
degrees ( 0 < value >= 180)
* dhl.val. is the dihedral value between the four considered atoms in
degrees (positive and negative values are handled)
Examples:
REMARK GEOM-OPT-CONSTRAINT 1
-> the Cartesian coordinates of the first atom in the atom order
are frozen.
REMARK GEOM-OPT-CONSTRAINT 1 2 1.5
-> the distance between the atoms one and two is set/frozen to 1.5
angstroms during geometry optimization
REMARK GEOM-OPT-CONSTRAINT 1 2 5 6 180
-> the dihedral angle between the four atoms 1 2 5 6 is set/frozen
to 180 degrees during geometry optimization
Example involving different conjugated constrains:
REMARK GEOM-OPT-CONSTRAINT 1
REMARK GEOM-OPT-CONSTRAINT 5
REMARK GEOM-OPT-CONSTRAINT 7
REMARK GEOM-OPT-CONSTRAINT 7 8 10 11 -60
Providing the right constraint value(s) for a bond, an angle and a
dihedral in the input geometry is strongly recommended.
This new feature is NOT yet documented at
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#3
(to be done)
regards, Fan
----- End forwarded message -----
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Feb 05 2012 - 11:30:03 PST
