[AMBER] Tutorial B5 - Loading CRO from ccif file

From: Alfredo Quevedo <alfredoq.fcq.unc.edu.ar>
Date: Fri, 19 Aug 2016 11:26:42 -0300

Good morning,
I am trying to reproduce tutorial B5 ("Simulating the Green Fluorescent
Protein") and when executing the command:

$ antechamber -fi ccif -i CRO.cif -bk CRO -fo ac -o cro.ac -c bcc -at amber

I am getting "/Residue CRO has a type of LINKING. Quitting/" as output.

I can see that this behaviour is a consequence of Update.8 on
antechamber. So my question is: why shouldnt antechamber process the CRO
unit if it is marked as a linking unit? How can I solve this issue in
order to safely compute the parameters for this unit?

thank you very much in advance for the help.
best regards


Prof. Dr. Mario Alfredo Quevedo.-
Laboratorio de Química Medicinal.-
Dpto. de Farmacia - Fac. de Ciencias Químicas.-
Universidad Nacional Córdoba.-
5000 Córdoba, Argentina
TE: +54 351 5353865 Int: 53355
AMBER mailing list
Received on Fri Aug 19 2016 - 07:30:02 PDT
Custom Search