Hi Amber community,
Could someone help explain what the following control variables are doing?
gti_ele_gauss
gti_auto_alpha
gti_scale_beta
gti_ele_exp
gti_vdw_exp
I couldn't find explanations of these variables in the Amber22 manual.
Thank you,
Michael Kim
The following default values were set for my TI run:
|--------------------------------------------------------------------------------------------
| Extra TI control variables
| gti_add_sc = 1, gti_ele_gauss = 0, gti_auto_alpha = 0,
gti_scale_beta = 0
| gti_ele_exp = 2, gti_vdw_exp = 6, gti_ele_sc = 0,
gti_vdw_sc = 0
| gti_cut = 1, gti_cut_sc = 0
| gti_cut_sc_on = 0.0000, gti_cut_sc_off = 0.0000
|--------------------------------------------------------------------------------------------
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Received on Mon Feb 27 2023 - 16:30:03 PST
