Ananta Kumar Das

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Questions related from Ananta Kumar Das

How can I solve this?

Small interatomic distances encountered: 46 8 3.12D-01 Atoms too close. Error termination via Lnk1e in C:\G09W\l202.exe I tried to solve it by changing the geometry. But found a fragmented...

06 April 2023 9,971 0 View

I tried opt=cartesian, No improve. How can I solve this?

Berny optimization. Using GEDIIS/GDIIS optimizer. Bend failed for angle 1 - 9 - 2 Tors failed for dihedral 10 - 1 - 9 - 2 Tors failed for dihedral 17 - 1 -...

06 April 2023 8,273 0 View

ATOM syntax incorrect: "Xx" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive " How do I solve this error?

Parse error on line 17 in file ATOM syntax incorrect: "Xx" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive. Try to dock in PyRX, Autodock, CB-Dock etc. Ligan Name:...

30 January 2022 1,285 2 View