[AMBER] An attempt for TI with QM/MM Hamiltonian

From: Xiangyu Jia <zhouhaibin2008.ok.163.com>
Date: Thu, 7 Jul 2016 21:13:51 +0800 (CST)

Dear Case and Andreas,

    I will continue the topic about "Thermodynamic Integration with QM/MM Hamiltonian".

    In subroutine "qm2_extern_get_qm_forces", we could see the code as

If ((rem > 0) .or. (qmmm_nml%vsolv > 0)) then
   
    write(id,'(f13.3)') masterrank

endif

    I could modify this code as

!!! edited by xiangyu
If ((rem > 0).or.(qmmm_nml%vsolv > 0). or. (icfe > 0)) then

   write(id,'(f13.3)') masterrank

endif
!!! end of edition by xiangyu

   I wonder if this modification work ?

   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 Thu Jul 07 2016 - 06:30:02 PDT