On Wed, Aug 19, 2020 at 4:44 AM Pragati Sharma <
praga...@gmail.com> wrote:
>
>
> Hello all, I solved the topology mismatch issue and my CG simulation is now running.
> But I am still struggling to understand the values I got in table_nonbonded entries ike this:
>
> 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.3613480400e+04 0.0000000000e+00
> 2.0000000000e-03 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.3051740430e+04 2.7608764250e+05
> 4.0000000000e-03 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.2509129830e+04 2.6620522750e+05
> 6.0000000000e-03 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.1986919520e+04 2.5568735500e+05
> 8.0000000000e-03 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.1486380410e+04 2.4453402500e+05
> 1.0000000000e-02 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.1008783420e+04 2.3375991250e+05
> 1.2000000000e-02 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00 1.0551340760e+04 2.2442411500e+05
> There are seven columns, e.g in table_A_A.xvgfile. What are these entries for? Which one represents potential.