[AMBER] About the system temperature of QMMM simulations (amber12+ Terachem V1.5 )

From: <c00jsw00.nchc.narl.org.tw>
Date: Tue, 08 May 2012 01:20:07 +0800 (CST)

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. Could you tell me how to fix the problem?

Thank you
YT


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Mon May 07 2012 - 21:30:04 PDT