From smith@ccl.net Tue Mar 12 09:56:46 1991
Date: Tue, 12 Mar 91 09:58:09 GMT-0500
From: smith@nextone.niehs.nih.gov (Howard C. Smith)
To: chemistry@ccl.net
Subject:  Molecular Modeling Software Release
Status: R


---------------------- Announcement ----------------------
**********************************************************

PUBLIC DOMAIN Molecular Modeling software
	for Silicon Graphics Inc.  4D systems

	The MULTI molecular modeling system is a multi-process
molecular modeling package. Interprocess communication is
achieved through shared memory structures. Currently 12
specialized processes allow the generation and on-the-fly
modification of shared memory display lists.

The following features are a sampling of functionality.
	
	Loading and visualization of Brookhaven PDB files.

	Loading and visualization of Cambridge
		crystallographic data. (soon!)

	Generation of peptide ribbons.
	
	Visual Distance contact checking.
	
	3D plot generation from display list information.
	(A useful program stand alone 3D plotting program as well)
	
	Generation and display of animation sequences (movies) from
	AMBER dynamics runs.

	Interactive monitoring of distances, bond and
	dihedral angles.

	Structure modification and docking capability.

	Display 'paring' through set definitions.
	
	Display of user defined crystal packing and symmetry.

	Full use of SGI's lighting capabilities.

For more information contact:

		Howard Smith
		smith@nextone.niehs.nih.gov

This system will soon be (IS NOW) available via anon ftp.

	address: terminator.niehs.nih.gov (192.41.200.12)

DOWNLOADERS Be forewarned of the following archive sizes...

	MULTI_Dist1.0_documentation.tar.Z  173550
	MULTI_Dist1.0_example.tar.Z	2029916
	MULTI_Dist1.0_runtime.tar.Z	8166659
	MULTI_Dist1.0_source.tar.Z	7786007


**********************************************************
----------------------------------------------------------



From george@faye.cray.com Tue Mar 12 11:07:39 1991
Date: Tue, 12 Mar 91 10:08:22 CST
From: george@faye.cray.com (George Fitzgerald)
To: chemistry@ccl.net
Subject: MOPAC6 bug
Status: R


I have been porting a VAX version of MOPAC 6 to a Y-MP.  
Dr. Stewart provided vector versions of routines JAB and
KAB in his source code (these are commented in the VAX 
version).  It now seems that the vector KAB
does not work correctly.  The following test case was sent
to me by Jeff Earickson (Alabama Supercomputing Authority).
This does an open-shell gradient, and gets blown away by
KAB in DFOCK2.  Users who have implemented the vector KAB
code at their sites may want to test this input through 
both version of KAB.  The correct answer is 3.19 KCAL


George Fitzgerald
Cray Research
george@gravity.cray.com


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
AM1 DOUBLET TS
 alpha, beta-unsat acid
 carboxyl radical for decarboxylation
  C    0.0000000  0      0.000000  0      0.000000  0    0    0    0      0.3262
  O    1.2235372  1      0.000000  0      0.000000  0    1    0    0     -0.2483
  O    1.2372997  1    118.704508  1      0.000000  0    1    2    0     -0.3070
  C    2.1148597  1    157.902093  1   -174.337130  1    1    2    3     -0.0873
  C    1.3006401  1    121.439811  1   -174.074926  1    4    1    3     -0.2313
  H    1.0750946  1     98.120631  1      6.535395  1    4    1    3      0.2176
  H    1.1001354  1    122.939376  1      2.612134  1    5    4    6      0.1720
  H    1.1027606  1    120.905097  1   -178.797410  1    5    4    6      0.1580