[gmx-users] Ask about improper angle energy
feenstra at chem.vu.nl
Wed Jun 4 11:51:02 CEST 2003
alexander yakovenko wrote:
> Dear gromacs developers,
> I have the structure of formaldehyde molecule:
> and energy of improper angle from energy.xvg:
> 0.001000 0.043663
> But the calculated improper is:
> The formula of improper energy from GROMACS manual is:
> and E=564.36*(0.0232)^2=0.3029
> that is substantialy higher than extracted from trajectory.
> Would you please to help me to find mistake in my calculations?
Using rasmol2.7, I measured the improper dihedral angle to be
0.6 degrees, which is different from your 1.3. How did you
obtain/calculate your angle?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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