Hi Matthew,
TypeGen is for any not specified interactions. It is mainly for future extensions. I don't think you need to worry about it.
To avoid end-point problems, the default settings for TypeEle??? and TypeVDW ( smooth_ step2) should be good enough.
Best,
Taisung
-----Original Message-----
From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Sent: Sunday, November 20, 2022 10:09 AM
To: AMBER Mailing List <amber.ambermd.org>; accuratefreeenergy.gmail.com
Subject: Lambda-Scheduling, what is TypeGen?
Dear AMBER community,
Can someone please clarify for me what the “TypeGen” does or means in the below passage from the manual on lambda-scheduling:
LambdaType The interaction type where the lambda-scheduling is applied. Valid values: “TypeGen” (for all general usage), “TypeBAT” (for the bonded terms), “TypeRestBA” (for the restraint bond/angle terms), “TypeEleRec” (for the reciprocal space terms), “TypeEleCC” (for direct space common atom terms), “TypeEleSC“ (for the direct space SC atom terms), and “TypeVDW” (for the vdw terms).
The manual continues by saying the default lambda-scheduling file reads:
TypeGen, linear, complementary, 0.0, 1.0
TypeBAT, linear, symmetric, 0.0, 1.0
TypeEleRec, linear, symmetric, 0.0, 1.0
TypeEleCC, smooth_step2, symmetric, 0.0, 1.0
TypeEleSC, smooth_ step2, symmetric, 0.0, 1.0
TypeVDW, smooth_ step2, symmetric, 0.0, 1.0
What does TypeGen scale? Why is linear vs. smooth_step2 preferred for it? Why is complementary vs. symmetric weights preferred?
This part of the manual offers a lot of flexibility, but I don’t find it very descriptive about how to use the various settings. I’d appreciate any help!!!
Best,
Matthew
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 21 2022 - 20:30:03 PST
