您好！我想使用Namd的QM/MM接口做荧光蛋白的模拟，正常跑完MD后，在做QM/MM时NAMD总是在调用脚本时（run_gaussian.py）报错：“FATAL ERROR: Error running command for QM forces calculation”。之后我使用内置的MOPAC接口以及QM/MM教程中的文件做QM/MM模拟，使用QwikMD以及命令行提交作业，也无法实现完整的QM/MM模拟（版本是NAMD_2.13_Win64-multicore），在linux系统下也进行了尝试（版本是NAMD_Git-2019-06-12_Linux-x86_64-multicore），但也是报错“FATAL ERROR: Error running command for QM forces calculation”。这个问题一直绕不过去，请问有哪位做过namd程序QM/MM接口的高人指点一下吗？感激不尽。
在log文件中报错如下，都是在计算QM force时终止。
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Startup phase 7 took 0 s, 10.4648 MB of memory in use
Info: Startup phase 8 took 0 s, 10.4648 MB of memory in use
Info: Startup phase 9 took 0.00100017 s, 10.4648 MB of memory in use
Info: Startup phase 10 took 0 s, 10.4648 MB of memory in use
Info: Startup phase 11 took 0 s, 10.4648 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 12 took 0 s, 10.4648 MB of memory in use
Info: CREATING 47 COMPUTE OBJECTS
Info: Startup phase 13 took 0 s, 10.5547 MB of memory in use
Info: Startup phase 14 took 0 s, 10.5547 MB of memory in use
Info: Startup phase 15 took 0 s, 10.9727 MB of memory in use
Info: Finished startup at 0.205 s, 10.9727 MB of memory in use
TCL: Running for 1000 steps
Info: List of ranks running QM simulations: 0.
FATAL ERROR: Error running command for QM forces calculation.
这是在使用linux下的QwikMD时程序给的报错细节
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Error running command for QM forces calculation.
while executing
"::exec /home/wwz/vmd/NAMD_Git-2019-06-12_Linux-x86_64-multicore/namd2 +idlepoll +setcpuaffinity +p6 QMMM-Min.conf >> QMMM-Min.log"
("eval" body line 1)
invoked from within
"eval ::exec [list $exec_path] [lrange $args 1 end]"
(procedure "::ExecTool::exec" line 14)
invoked from within
"::ExecTool::exec namd2 +idlepoll +setcpuaffinity +p6 QMMM-Min.conf >> QMMM-Min.log"
("eval" body line 1)
invoked from within
"eval ::ExecTool::exec $exec_command >> $conf.log"
(procedure "QWIKMD::Run" line 250)
invoked from within
"QWIKMD::Run"
invoked from within
".qwikmd.nbinput.f2.fcontrol.fcolapse.f1.run.button_Calculate invoke "
invoked from within
".qwikmd.nbinput.f2.fcontrol.fcolapse.f1.run.button_Calculate instate {pressed !disabled} { .qwikmd.nbinput.f2.fcontrol.fcolapse.f1.run.button_Calculat..."
(command bound to event)
希望有做过Namd QM/MM模拟的同学和老师指点一二！
谢谢老师，解决了。
"qmColumn beta"
qmBondColumn occ"
The QM atoms with the bonds have 1.00 1.00 in the occupancy beta columns
The MM atoms with the bonds have 1.00 0.00 in the occupancy beta columns