Thanks a lot.
Best regards,
Paolo
Il giorno gio 16 apr 2020 alle ore 07:57 David van der Spoel <
sp...@xray.bmc.uu.se> ha scritto:
> Den 2020-04-15 kl. 23:48, skrev Paolo Costa:
> > Dear Gromacs users,
> >
> > I have a problem regarding force constant for bond stretching. By
> employing
> > VFF
Den 2020-04-15 kl. 23:48, skrev Paolo Costa:
Dear Gromacs users,
I have a problem regarding force constant for bond stretching. By employing
VFFDT software, I got C-C bond stretching force constant (for Benzene,
B3LYP-6311++G*) equal to 383.23 kcal/ (mol A^2) which is equivalent to
160343 kj/ (m
Dear Gromacs users,
I have a problem regarding force constant for bond stretching. By employing
VFFDT software, I got C-C bond stretching force constant (for Benzene,
B3LYP-6311++G*) equal to 383.23 kcal/ (mol A^2) which is equivalent to
160343 kj/ (mol nm^2). However when I look to the ffbonded.i
