Tutorial-l Mailing List

From: Dudas, Balint (balint.dudas_at_kcl.ac.uk)
Date: Wed Jun 13 2018 - 04:42:41 CDT

Dear All,

I'm trying to go through the 'NAMD-QM/MM' tutorial and have already got to the point where I prepared (with the help of QwikMD) the inputs for the QMMM-Min simulation. Once I load it into QwikMD and launch the 'Start Minimization' simulation (and select the number of CPUs to use and set up the namd2 executable path - which worked perfectly without the QMMM before) it returns with a FATAL ERROR message. In the .log file everything works until the point where QMMM is needed. There I get the message:

"FATAL ERROR: QM forces are not compatible with CUDA at this time".

I'm using a version of NAMD: NAMD_Git-2018-06-13_Linux-x86_64-multicore-CUDA (2.12). MOPAC has been installed and CUDA-5.5 has been set up for. The same error message occurs when using ORCA instead of MOPAC so I guess it is independent of the QM software applied.

Could anyone help what the problem might be?

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