From mbu!ss@vigyan.ernet.in  Sat Mar  6 18:44:49 1993
From: mbu!ss@vigyan.ernet.in
Date: Sat, 6 Mar 93 23:44:49 EST
Message-Id: <9303070444.AA22053@iisc.ernet.in>
To: vigyan!chemistry@ccl.net
Subject: ALANINE MINIMIZATION


hi
	i have been trying to minimize the smalllest chiral
amino acid - alanine, using biosym's cvff force field.
but try as i may 
	the torsion angle N-Ca-C'-O minimizes far away from
planarity. in crystal structures, one finds values around -20 or
+10. but never too far from planarity

	any clues why ???
	
			stephen suresh
			molecular biophysics unit
			indian instt. of science
				india


From cllin@brahms.udel.edu  Sat Mar  6 09:43:41 1993
Date: Sat, 6 Mar 1993 14:43:41 -0500 (EST)
From: Ching-Lung A Lin <cllin@brahms.udel.edu>
Subject: Critical temperature and density of model water 
To: chemistry@ccl.net
Message-Id: <Pine.3.03.9303061441.A6510-9100000@brahms.udel.edu>


Dear netters,
  We are doing the free energy change calculations of solvating a simple
alkane in water at high temperatures and pressures. Has someone done the
calculations of the critical temperature and density of model waters
(TIP3P, TIP4P,--)?. I know J. J. de Pablo et al. had done the calculation
of critical point for SPC water. Please reply direct to me. I will summary
the replys if there are enough messages. Thank You, C.-L. Lin.



From chs1nt@surrey.ac.uk Sat Mar  6 12:36:25 1993
From: Dr Nicholas P Tomkinson <chs1nt@surrey.ac.uk>
Message-Id: <9303061730.AA24935@central.surrey.ac.uk>
Subject: Grow
To: chemistry@ccl.net
Date: Sat, 6 Mar 93 17:30:16 GMT

Does anyone have any referenes to a docking program called Grow?
Cheers
Nick Tomkinson