From Don_Gregory@msi.com Thu Feb 2 17:43:47 1995 Received: from msi.com for Don_Gregory@msi.com by www.ccl.net (8.6.9/930601.1506) id RAA21475; Thu, 2 Feb 1995 17:23:18 -0500 Received: from qmail-gw.msi.com by msi.com (4.1/SMI-4.1) id AA14488; Thu, 2 Feb 95 17:25:20 EST Message-Id: <9502022225.AA14488@msi.com> Date: 2 Feb 1995 17:22:15 +0000 From: "Don Gregory" Subject: Re- CHARMM(m) Solvation To: "Comp. Chem. Listserver" Subject: Time:9:20 AM OFFICE MEMO Re: CHARMM(m) Solvation Date:2/2/95 On 2 Feb., McCarron from the UK wrote: "Could anybody out there tell me if it is possible to solvate using CHARMM. I know that CHARMM can recognise molecules already solvated but is it possible to solvate with this program like you can with AMBER say. Thanks for you help" ----------------------------------- Yes, indeed ....... CHARMM, the program is quite well suited for calculations on virtually all molecular systems. Although its original design was to take advantage of biomolecular systems, CHARMM has been used for materials, polymers, drug-design and many many other non-protein/nucleic-acid type systems. The CHARMM-Harvard and CHARMm-MSI force fields also, have been parameterized to be compatible with several well-validated water models, most notably the TIP3 model of Prof. Jorgensen. Solvation of molecules, most easily accomplished through the Quanta interface, can take the form of: periodic boundary systems, stochastic boundary systems and pressure-gradient calculations. In all these cases, it is trivial to solvate small molecular systems with a 15A or a 30A box of TIP3 waters (provided), or to solvate a subset of a much larger system with a sphere of water. We have recently been working up hexagonal cylinders of water to use with coiled peptide, and nucleic acid systems. Don Gregory Mgr. Life Science Applications, MSI