[gmx-users] Force constant

Mehrnoosh Hazrati mehrnoosh.hazrati at modares.ac.ir
Wed Aug 12 16:11:41 CEST 2015

Dear all,

I have to write the .itp file for my molecule, and I have problem with
finding the correct value for force constants.
Is it possible to calculate bond/angle force constant from ab initio

Thank you in advance

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