[CPMD-list] What effect do the assumed Hydrogen Bonds play?

[Alessandro Curioni]

Hello everybody. In many of these cases, the HESSIAN UNIT keyword helps
avoiding starting with spurious HESSIANS.

Best Regards,


Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958



                                                                                                               
                      Juerg Hutter                                                                             
                      <hutter at pci.unizh        To:       mkosmows                                              
                      .ch>                      <mkosmows at mailbox.syr.edu>                                     
                      Sent by:                 cc:       cpmd-list at cpmd.org                                    
                      cpmd-list-admin at c        Subject:  Re: [CPMD-list] What effect                           
                      pmd.org                   do the assumed Hydrogen Bonds play?                            
                                                                                                               
                                                                                                               
                      04/21/2003 06:08                                                                         
                      PM                                                                                       
                                                                                                               




Hi

assumed hydrogen bonds are used in the initialization of
the empirical Hessian only (see manual for the reference).
Unfortunately, this part of the code is not well maintained
and the algorithm to determine the H bonds is not very
good.
The same is true for the CHANGE BONDS option.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 18 Apr 2003, mkosmows wrote:

> Dear CPMD community:
>
> Do the assumed Hydrogen Bonds that CPMD determines have an effect on
> geometry optimization?  If so, can they be changed?
>
> I have tried the CHANGE BONDS keyword, but that does not seem to work.
>
> Thank you,
>
> Mark Kosmowski
>
> Chemistry Department
> Syracuse University
> mkosmows at syr.edu
>
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