Hi,
I'm currently working on training the force field for the dihedral angle of
the linker in PROTAC using "paramfits."
Following the fitting process, I observed that the phase of c3-n3-c3-h1
exceeds 360 degrees, and the periodicity of ca-ca-ca-ha (11.8743) and
os-c3-c3-hc (8.7931) is also significantly large. Is it considered normal
for the periodicity and phase to be large? Additionally, should periodicity
always be an integer value?
Could anyone help with this? I have attached the output file of paramfit
and fitted frcmod.
Thanks in advance,
Best,
Yang
DIHE
ha-ca-ca-ha 1 2.2774 30.0421 0.2187
h1-c3-c3-hc 1 0.7478 93.9807 4.0105
ca-ca-c3-hc 1 7.1475 10.2689 2.1335
ca-ca-ca-ha 1 -0.0475 180.0001 11.8743
ca-ca-c3-h1 1 7.8388 -13.1035 3.0822
ca-c3-c3-h1 1 0.2756 57.2488 2.9253
c3-n3-c3-h1 1 2.5191 389.7551 1.3170
c3-ca-ca-ha 1 0.3058 88.0246 0.3580
os-c3-c3-hc 1 1.0089 186.1772 -2.4810
os-c3-c3-hc 1 1.5618 18.8456 8.7931
ca-os-c3-h1 1 1.0173 254.4640 4.7769
ca-ca-ca-ca 1 0.2859 93.2254 1.9320
c3-n3-c3-ca 1 3.0771 39.1599 2.3033
c3-c3-n3-c3 1 3.3832 12.3824 -0.9396
c3-c3-n3-c3 1 3.8262 49.7865 4.4170
n3-c3-ca-ca 1 -0.2586 -51.2326 2.7866
c3-ca-ca-ca 1 0.6871 180.0001 0.7245
c3-c3-ca-ca 1 7.1429 103.8693 3.4107
os-c3-c3-ca 1 0.7696 54.5315 2.7699
ca-ca-ca-os 1 5.5742 66.3957 3.0027
ca-ca-os-c3 1 0.9370 25.7154 2.7754
ca-os-c3-c3 1 0.2097 113.4540 2.5974
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Received on Wed Jan 17 2024 - 08:00:02 PST
