Dear all,
1. My computer setting is : CPU: AMD Phenom X 6 and GPU: GTX 580 (1.5G)
2. I modified the test case (amber12/test/qmmm_EXTERN/ QMMM_MD_TeraChem/
Run.nma-spcfw-15.hf_sto-3g) and used the PBE method/ 6-31 basis to simulate
the case. After 16 steps, the system temperature raise too high(~6000K).
Could you tell me how to fix the problem?
Thank you
YT
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Received on Mon May 07 2012 - 18:30:02 PDT
