Subject: Program for Crystal Energies

From: [email-masked] (Robert Gdanitz)
Date: Thu, 21 Mar 1996 16:32:26 +0100 (MEZ)

+-----+  Robert J. Gdanitz                      email: [email-masked]
| GhK |  Gesamthochschule Kassel                Tel.: +(49) 561-804-4556
|     |  Fachbereich 18 (Physik)                Fax:  +(49) 561-804-4006
+-----+  34109 Kassel 
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Dear Netters,

I'm looking for software to compute the energy and its gradient of molecular 
crystals. Since I intend to predict crystal structures using the algorithm des-
cribed in Chem. Phys. Lett. 190 (1992) 391 and J. Comp. Chem. 13 (1992) 1171, 
*fast performance* (i.e. e.g. no heavy usage of trigonometric functions) is 
mandatory. 

The list of desirable features includes

* Application to all crystallographic space groups

* Build-up of the crystal fragment from images of the asymmetric unit rather than
  of the unit cell

* Use of the minimum image convention

* Ewald summation of the electrostatic contribution (only for the energy).

However, since the molecules will be treated as rigid bodies, only non-bonded
interactions need to be taken into account.

It should be possible to get the *source code* written in C or preferably in
Fortran for usage in commercial research. It should be free or at least mode-
rately priced (i.e. below 1000 US$).

With Regards
Robert Gdanitz