ok, thank you soo much for ur valuable suggestions
On Mon, Jun 1, 2015 at 5:24 PM, David A Case <case.biomaps.rutgers.edu>
wrote:
> 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.
>
> ....dac
>
>
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--
Regards
Tetala Srilaxmi
M.S.(Pharm.)
Dept. of Pharmacoinformatics
NIPER, S.A.S. Nagar, Mohali
Email.id: srilu.reddy3.gmail.com
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Received on Mon Jun 01 2015 - 05:30:03 PDT
