Goodmorning,
I am running self-guided langevin dynamics with Amber12 to enhance conformational sampling and I decided to try the force-momentum based algorithm
with
isgld=2
The output contains the following warning:
Guiding range from 1 TO 762
Local averaging time: 0.2000 ps
Guiding temperature: 380.00 K
*** WARNING: SGFT, instead of TEMPSG, should be set for SGMDfp/SGLDfp!
TEMPSG defines a seaching ability comparable to a simulation at temperature TEMPSG
My question is: is the SGLDfp algorithm not working properly by specifying tempsg rather than sgft?
Is it true also with isgld=2 that "TEMPSG defines a seaching ability comparable to a simulation at temperature TEMPSG" or should I not trust the results from a simulation isgld=2 without specifying SGFT?
thanks in advance for any hints,
Barbara Rossi
University of Liege
Belgium
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Received on Wed May 27 2015 - 06:30:03 PDT
