Dear Ray and Qin,
I use Amber11 and use the same mdin, prmtop and inpcrd for pbsa calculation as Qin used but the pbsa.phi file created in my system is not loaded in PyMol where as the pbsa.phi created in Qin system is loaded successfully in PyMol. What is the problem associated with my pbsa.phi file (1VJ5pbsa.phi)? This problem becomes complicated. Please help me and give some suggestion. I attached the mdin, prmtop, inpcrd, pbsa.phi (created by Qin) and 1VJ5pbsa.phi (created in my system), please check it. I can found the problem. The two mdout files also different at the end (in timing section). My mdout is renamed as 1VJ5mdout and Qin’s as mdout.
With best regards,
Sudarshan
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- application/octet-stream attachment: 1VJ5.rst
- application/octet-stream attachment: 1VJ5.top
- application/octet-stream attachment: pbsa.phi
- application/octet-stream attachment: 1vj5mdout
- application/octet-stream attachment: mdout
- application/octet-stream attachment: mdin
Received on Thu May 10 2012 - 11:00:04 PDT
