Dear all,
I have a crystal structure of an organic molecule from crystallographic
database. I want to see how the molecule will look like in packed state
(arrangement of the molecules in 3-D) i.e. when it is not alone but in the
presence of many such molecules in the solid packed state.
I am not getting any references for performing such study but one way which
I can think about is:
1. Creating .frcmod, .prepin and .lib file of that molecule.
2. In tleap, Using solvateoct command, constructing a box having many
copies of that molecule and equilibrating the box.
Is it the right way to perform the desired study? Please suggest.
Thanks,
Jac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Apr 12 2015 - 12:00:04 PDT
