Subject: Monte Carlo,again...

From: [email-masked] (Xiaoou Xiang)
Date: Wed, 8 Jun 94 14:13:22 -0400

Dear Max and other Netters:

I posted this question earlier:

>>Could any of you tell me where to obtain Monte Carlo simulation programs for 
>>molecular mechanics calculations?

Let me be more specific. I want to use Monte Carlo method to sample the 
conformational space of a small drug molecule to find the global and local
minima. The molecular mechanics programs I have are AMBER and CHARMM, none of
which came with Monte Carlo utility.

Phil Xiang
Biophysics program
Brandeis University

---

From: "Peter Shenkin" <[email-masked]>
Date: Wed, 8 Jun 1994 14:52:07 -0400

On Jun 8,  2:13pm, Xiaoou Xiang wrote:
> Subject: CCL:Monte Carlo,again...

Phil,

BatchMin/MacroModel supports Monte Carlo conformational search, as well
as MD and minimization, in the context of AMBER*, MM2*, MM3* or OPLSA*
force-fields.  It should be well suited to your application.

The cost to academics is quite low.

For more info:
	finger [email-masked]
and send me email if you have questions.

Caveat:  I work on the program, so I'm prejudiced in its favor.

	-P.

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