[AMBER] Thermodynamic Integration with QM/MM Hamiltonian

From: Xiangyu Jia <zhouhaibin2008.ok.163.com>
Date: Mon, 27 Jun 2016 15:07:30 +0800 (CST)

Dear Amber users,

   Recently, Thermodynamic Integration method was used to calculate the free energy difference between two states in my research. Particularly, the Hamiltonians of both states were described by QM/MM. However, the calculation stopped with the following error message:

"SANDER BOMB in subroutine check_installation (qm2_extern_util_module). Internal error closing and deleting files with path location of executable. Quitting now."

  So, does Sander.MPI support TI calculation for both states described by QM/MM Hamiltonian ? Otherwise, how can I fix this problem ?

  Looking forward to your reply. 


--
Xiangyu Jia
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State Key Laboratory of Precision Spectroscopy
& Department of Physics, 
East China Normal University, Shanghai 200062, China
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贾相瑜
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华东师范大学物理系 精密光谱国家重点实验室
上海市普陀区中山北路3663号华东师范大学
邮编：200062 
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Received on Mon Jun 27 2016 - 00:30:02 PDT
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