Thanks, Justin!
It worked just fine.
I guess using a flag to include different atomtypes into the analyses would
be a nice feature for next GROMACS versions.
Cheers!
--
Marcelo Depólo Polêto
DSc. Cell and Molecular Biology - UFRGS (Brazil)
Group of Structural Bioinformatics - Room 202
Center
On 4/24/17 3:15 PM, Marcelo Depólo wrote:
Hi,
Can gmx hbond also calculates hbonds between non-canonical atoms like S or
F as well? If so, how can I do it?
Without changing the code, the only way to do it is to rename the atoms in the
topology as some type of oxygen, create a new .tpr
Hi,
Can gmx hbond also calculates hbonds between non-canonical atoms like S or
F as well? If so, how can I do it?
Cheers!
--
Marcelo
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