subject:"\[gmx\-users\] bond\-bond and bond\-angle cross terms"

Re: [gmx-users] bond-bond and bond-angle cross terms

2006-09-17 Thread Mark Abraham

Camilo Calderon wrote: Hi all! I am new to the GROMACS-world, and I am mystified. How do I implement the 3 body potentials advertised in sec. 4.2.8 and sec. 4.2.9 of the GROMACS 3.3 manual? Right now I have the following: [ cross_cross_bond ] ;ai aj funct r1e r2e krr [ cross_bond_angl

[gmx-users] bond-bond and bond-angle cross terms

2006-09-16 Thread Camilo Calderon

Hi all!I am new to the GROMACS-world, and I am mystified.How do I implement the 3 body potentials advertised in sec. 4.2.8 and sec. 4.2.9 of the GROMACS 3.3 manual?Right now I have the following: [ cross_cross_bond ] ;ai aj funct r1e r2e krr [ cross_bond_angle ];ai aj ak funct r1e r2e r3e krtw