[AMBER] Fwd: [q4md-fft] Constraint during geometry optimization

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Sun, 05 Feb 2012 20:21:06 +0100

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 -----



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Received on Sun Feb 05 2012 - 11:30:03 PST
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