[gmx-users] g_velacc bug?
feenstra at chem.vu.nl
Fri Dec 5 08:48:06 CET 2003
> On Wed, 2003-12-03 at 19:24, Claudio J. Margulis wrote:
>>The for loop should be left as it was in the original g_velacc.c code,
>>[i.e for(j=0; j<atndx[index[i]+1] - atndx[index[i]]; j++)]
> I think that in the above meaning it only takes the first atom of each
> molecule, which should roughly give you the same as your phosphor ACF.
> If you do replace the line as I suggest you would do real averaging
> (unless I misinterpret the code). Did you try it ?
The way I read it, it runs from the first atom (from atndx) in the
current group (index[i]) to just before the first atom from the next
group (index[i]+1), i.e. the last atom in the current group. That
would give you what is wanted: an average over all atoms in the
current group, i.e. your molecule.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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