Subject: MD on a MPP machine

From: Leif Laaksonen <[email-masked]>
Date: Wed, 13 Dec 1995 23:12:26 +0200 (EET)

Dear CCL members,

Our computer center will receive a Cray T3E computer next spring. What I'm
now interested in is to get a picture about the available computational
chemistry software already available or in the pipleine for this MPP
machine. Yes, I have seen announcements by Cray but I would like to get an
idea about the real situation from the developers. I would also like to
know your opinion about the different message passing library you 
have used (PVM/MPL/MPI/LINDA...).

I'm very interested in parallel molecular dynamics codes. The very
broad MD user community at CSC has to be provided a path to exploit
the new resources.

Yes, I had an other question. I know that several MD programs claim
that they can use for example CHARMM or Discover forcefields but does
this mean that these programs generate the same trajectories as I would
get using CHARMM or Discover (using the same cut offs, periodicity ...)?

I would not like to end up in a situation where I have to tell the customers
that they now have to recalculate everything from the beginning!

I will of course summarize your response.

Yours,

-leif laaksonen

-------------------------------------------------------------------
Leif Laaksonen                     |  
Center for Scientific Computing    | Phone:      358 0 4572378
P.O. Box 405                       | Mobile:     358 400425203
FIN-02101 Espoo                    | Telefax:    358 0 4572302
FINLAND                            | Mail:  [email-masked]
---------URL: http://laaksonen.csc.fi/leif.laaksonen.html----------

              Tried to save the trees. Bought a plastic bag.
              The bottom fell out. It was a piece of crap.

                                          N. Young
-------------------------------------------------------------------