Stress tensor in QMMM calculations

Frank Uhlig uhlig... at googlemail.com
Tue Jun 7 15:09:58 CEST 2011


Dear all,

I am interested in performing QM/MM NpT simulations. I have found some
related posts (2007-2008) where it was stated that the stress tensor
is implemented separately for GPW and Fist. Now, this is some time
ago, and I just wanted to ask if anything has changed and there is an
implementation of the stress tensor in QM/MM or not? The input
reference does not specify for which methods the STRESS_TENSOR
variable works, it only reads "if available" (if I have not overlooked
something).

Thank you in advance and best regards,

Frank



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