[AMBER] Fwd: Regarding the MCPB tutorial

From: Garisekurthi Satheesh <gschembio.uohyd.ac.in>
Date: Mon, 23 Mar 2015 15:11:35 +0530

Dear Sir,

Sub: MCPB setAtomType error

I have a problem while am doing side chain modelling of ZN metallaprotein
for bond and angle force constants. The error is about set AtomType of TYR
residue OH. The OH atomtype has only two letters, but the script needed
(x_sidechain.bcl) three letters. Could you please tell me the setAtomType
TYR OH (The Oxygen atom is interacting with Zinc metal). And another
question is how could you calculated the CA atom near by dihedral angels.
When I calculated the Dihedral angles for MCPB tutorial`s pdbfile the
resulted numbers were different. Please kindly comment on it and tell me
how could you do (Which atoms you have considered).

Kindly give me your reply.

Thank you.
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Received on Mon Mar 23 2015 - 03:00:03 PDT
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