Dear Amber users,
In a generalized self-guided langevin dynamics (ntt=3, gamma_ln>0
and isgld=3), which of the following parameters is required: sgft,sgff,
tempsg?
If I understand it well the guiding factor lambda in the "Self-Guided
Langevin Dynamics via Generalized Langevin Equation" paper (DOI:
10.1002/jcc.24015) is defined in amber by the tempsg/temp0 ratio. sgft and
sgff do not seem to be used for SGLDg. But it's not clear in the manual for
me, 2 sentences look contradictory: "sgff Force guiding factor for SGLDg or
SGMDg" and "sgff is effective for SGMDg".
Is it right?
Does the TIP3P solvent have to be included in the SGLD region or excluded
from it?
Thank you,
Jérémie Knoops
*PhD Student*
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Received on Tue Oct 20 2015 - 23:00:03 PDT
