Re: [AMBER] How to Simulate Monoclinic crystal packing arrangement.

From: David A Case <>
Date: Mon, 1 Jun 2015 07:54:20 -0400

On Mon, Jun 01, 2015, srilaxmi reddy wrote:

> i want to simulate bulk no.of febuxostat molecules in monoclinic crystal
> packing arrangement using AMBER12 for MD run.. can anyone please suggest me
> how to do it.. here i am attaching the cif file of febuxostat methanol
> solvate.

You would need to create an Amber library file for febuxostat. This could be
done very much like the procedure for sustiva in tutorial B4.

> Note: I would be deleting methanol solvate for Simulation..only Febuxostat
> structure is used

This doesn't make much sense, as far as I can see. If you want to
simulate febuxostat "in the monoclinic packing arrangement" you will need
have the methanol molecules as well. See tutorial 18 for examples of
crystal simulations in Amber.


AMBER mailing list
Received on Mon Jun 01 2015 - 05:00:03 PDT
Custom Search