=0A

Hello,

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Aside the reccomenda= tions by Pierre I would also advice to change the sphere rad= ii from UA0 to UAKS or even Bondy or Pauling. This can be performed by addi= ng the line:

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radii=3Dbondi

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&n= bsp;

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after those numbers (OFac and RMin) suggested b= y Pierre; but in order to use all these parameters you have to use SCR= F=3D(Read,...) in your route section. I have a post on some common pro= blems in PCM calculations in my blog (the address is below). Just in case y= ou run into other issues since I know the information online is somewh= at scarce.

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Joaquin Barroso-Flores, Ph. D= .
Centro Conjunto de Investigacion en Quimica Sustentable
Instituto d= e Quimica
UNAM =0A

Toluca, Mexico

=0A

-> http://= joaquinbarroso.wordpress.com

=0A

joaquin.barroso''a''gmail= .com

=0A

"Blogastronom=EDa": http://joaquinbarroso.blogsp= ot.com
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D =0A

=0A

=0A= De: Pierre Archirel pierre.archirel*|*lcp.u-psud.fr <owner-ch= emistry++ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_barroso++yahoo.com>
= Enviado: mi=E9rcoles, 5 de may= o, 2010 13:15:50
Asunto:= CCL:G: problem with SCRF optimisation

Sent to CCL by: Pi= erre Archirel [pierre.archirel_-_lcp.u-psud.fr]
This is an answer to A. = Kuznetsov:
I had the same issue many times with Gaussian 03,
I solved= it through performing a first optimisation with one of the
three possib= ilities:
1- add the nosymmcav keyword (if you a have symmetry)
2- add= the following additional keywords:
ofac=3D0.8 rmin=3D0.5
which= makes the cavity much simpler
3- add the noaddsph keyword (very drastic= )
In every case, take the optimised geometry and optimise again
with your first options.
Pierre Archirel=
PS gaussian 09 is much more robust in this respect

_____________= _______________________________________________

ATTENTION MON ADRESS= E ELECTRONIQUE A CHANGE: VOIR PLUS BAS

Pierre Archirel
Groupe Th= =E9osim: Th=E9orie et Simulation
Laboratoire de Chimie Physique &n= bsp; Tel: 01 69 15 63 86
Bat 349 = ; Fax: 01 69= 15 61 88
91405 Orsay C=E9dex
France = ; pierre.archirel,+,u-psud.fr
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=0A
Hola Claudia
=0A

= =0A
You may want to try OpenBabel to have this done. You can also = use a visualization program such as Gaussview to open the .o= ut file and then save it as a .pdb I havent done this myself so I don'= t know which programs are suitable for this task but I think if you ha= ve access to other programs such as hyperchem or spartan you might open the= file in one format and then save it in another.
=0A

=0A
Cheers

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Joaquin Barroso-Flores, Ph. D= .
Facultatea de Chimie, Universitatea Babes-Bolyai
Cluj-Napoca, Roman= ia =0A

=0A
-> http://joaquinbarroso.com
-> h= ttp://joaquinbarroso.wordpress.com

=0A
joaquinbarroso''a''= chem.ubbcluj.ro
joaquin.barroso''a''gmail.com

=0A

"Blo= gastronom=EDa": http://joaquinbarroso.blogspot.com
=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =0A
=0A

=0A

=0A
=0A<= B>De: Claudia ----------------= ---------- Escobar iqclaudia_428()hotmail.com <owner-chemistry^_^ccl.net&g= t;
Para: "Flores, Joaqui= n Barroso " <joaco_barroso^_^yahoo.com>
Enviado: mi=E9rcoles, 5 de mayo, 2010 17:31:56<= BR>Asunto: CCL:G: GROMACS

Sent to CCL by: "Claudia -------------------------- = Escobar" [iqclaudia_428#%#hotmail.com]
Dear all
I am working with the= GROMACS program for molecular dynamics and the questions are:
1) Its po= ssible to convert an extension .Out (Gaussian) to .Pdb?
2) I try to do i= t but the program indicate the following error
source code file :.../../= ../../ src / gmxlib / futil.c, line 332
file input / output error
Tha= nk you very much
Claudia Escobar

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