Subject: Release of RAMVIB: software for modeling molecular vibrations

From: "Robert Fraczkiewicz" <[email-masked]>
Date: Fri, 2 May 1997 15:13:31 -0500

Dear Netters,

I am pleased to announce the availability of the RAMVIB software package, free
for academic users. RAMVIB is a set of FORTRAN programs that I wrote some time
ago to ease pains of interpreting resonance Raman spectra of metalloproteins
and metalloporphyrins. It uses normal mode analysis approach to model
vibrations of molecules. RAMVIB can be downloaded from CCL archives:

ftp://www.ccl.net/pub/chemistry/software/SGI/ramvib/

What makes RAMVIB different from existing NMA software? The partial answer to
this question is listed below:

1) Automatic removal of coordinate redundancies by a new algorithm.
2) A novel method of solving the inverse spectral problem (a.k.a. force field
   refinement) that is convergent even in the case of strong correlation among
   force constants. It delivers high quality fits due to the regularization
   error reduction.
3) It contains an unique set of diagnostic programs for the purpose of testing
   numerical condition of input matrices to eliminate mathematical
singularities
   and perform selection of force constants.
4) An input can be constructed for any combination of isotopomers and
   structurally similar molecules as long as they share common subset of
   force constants.
5) It calculates significance matrices of frequencies, isotope shifts and
   potential energy distributions with respect to force constants (as a
   part of the initial process of force constants selection).
6) An automatic force constant selection is performed using a new concept
   of "fitting potential".
7) Automatic sorting and matching of normal modes for different isotopomers.
8) Output of atomic displacement vectors and motion animation files in XYZ
   format readable by XMol to illustrate calculated normal modes.

RAMVIB works under SGI IRIX 5.2 and 6.2 and uses three functions specific
for SGI FORTRAN:

iargc()    - number of command line arguments
getarg()   - returns command line argument in a string variable
etime()    - returns elapsed CPU time

It can be ported to other platforms after these functions are replaced by
appropriate local equivalents.

The paper describing all details of the package has been accepted for
publication in Journal of Molecular Structure and is currently in press.
I will post the exact reference.

Robert Fraczkiewicz
[email-masked]
-----------------------------------
University of Texas Medical Branch
Galveston, TX 77555