[gmx-users] Re: Improper angle value
feenstra at chem.vu.nl
Thu Jun 5 15:57:00 CEST 2003
> Hi Anton,
> I have check my calculations of improper torsion of formaldehyde
> manually. Obtained value is 1.329 as reported before.
> The details are attached.
> So would you please to comment the gromacs calculation scheme and
> significant differences in obtain energies? I need it for QM-based
> automatic parameterization tool, and now I don't know how to compare
> the conformers energies of QM and gromacs calculations to reproduce QM
> molecular behavior in gromacs.
The Gromacs forcefields and interaction functions are described in the
manual and implemented identically. Otherwise, you might check the source,
but I can't tell you from the top of my head in which file(s) you should look.
By the way, conformational energies in a forcefield are almost by definition not
comparable to QM energies - they are simply completely independent properties.
Futher than that, I have just used a simple method to verify your angle,
if you are sure about your calculation, feel free to disregard my value.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Room P275 Tel: +31 20 44 47608 Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "It is Lunchtime" (A.R. Van Buuren) |
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