(fwd) Molecular Modelling on a PC

Lluis Ribas lluis at aaRS
Fri Jul 8 15:28:19 EST 1994


Stas Philippe (philstas at vub.ac.be) wrote:
: Path: rc1.vub.ac.be!idefix.CS.kuleuven.ac.be!ub4b!EU.net!uknet!doc.ic.ac.uk!hgmp.mrc.ac.uk!nimr.mrc.ac.uk!t-flores
: From: t-flores at nimr.mrc.ac.uk (Tom Flores)
: Newsgroups: bionet.software
: Subject: Molecular Modelling on a PC
: Date: 13 Jun 1994 15:44:17 GMT
: Organization: National-Institute-for-Medical-Research
: Lines: 21
: Distribution: world
: Message-ID: <2thush$16i at mercury.hgmp.mrc.ac.uk>
: NNTP-Posting-Host: nimsn43.nimr.mrc.ac.uk
: Keywords: Molecular Modelling PC

: Hi

: I am posting this query on behalf of a colleague who is relatively
: new to the world of PCs. He would like to know of any PC program
: for molecular modelling of smallish (300-400MWT) molecules, including
: energy minimisation. I had a quick check of previous messages but
: didn't find any programs. Both free and  commercial are of interest
: along with any comments you have about each program. I'll post a
: summary if I get a reasonable response.

: Thanks


       Try HYPERCHEM. It is relatively inexpensive and the new version
       contains nice QSAR implementations. It is mainly geared towards
       small molecule modeling, although it has some protein-directed
       force-fields (AMBER, if I recall correctly). I have only used it
       in a 33-486 PC, where it is pretty useless for large molecules.
        I understand that a version for alphaPC's is being developed,
       that could be considerably faster.

                                Lluis

 



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