Hi
Could someone point me to a tutorial or any other info regarding
setting up simulation system consisting of:
multiple copies of short caped amino acids (ACE-X-NME) [ how do I get
multiple copies of peptide in a system -- do I need a pdb file for each
configuration]
multiple copies of a GAFF/antechamber-built organic co-solvent built
from a single pdb file
multiple TIP3P or TIP4P water molecules. [how do I solvate these
multiple peptides with a two component solvent, part GAFF/antechamber
molecule and part standard water model]
I've looked through the leap section of the amber manual and can't
figure out an easy way to have a box with anything like this built.
Please let me know if you can assist with an example leap script?
Thanks
-Nick
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Received on Sun Jun 24 2007 - 06:07:29 PDT
