Quoting Justin Lemkul :
problem. Please file a bug report on Redmine and include example input
files and pdb2gmx syntax you're using.
Ok, thanks. Bug posted at https://redmine.gromacs.org/issues/2480
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On 4/16/18 9:44 AM, mhuht...@abo.fi wrote:
Quoting Justin Lemkul :
I just tested this in GROMACS 2018 and it works fine - if you provide
the protonated residue name, pdb2gmx correctly interprets the
protonation state. Do you have a use case that fails?
Is this behavior documented somewhere?
Quoting Justin Lemkul :
I just tested this in GROMACS 2018 and it works fine - if you provide
the protonated residue name, pdb2gmx correctly interprets the
protonation state. Do you have a use case that fails?
Is this behavior documented somewhere? I don't seem to find any mention of it.
My i
On 4/16/18 7:07 AM, mhuht...@abo.fi wrote:
One of the recurring questions on the list seems to be how to define
residue protonation states non-interactively in pdb2gmx input. The
interactive options are a bit of a nightmare to use. Could pdb2gmx be
modified to optionally read the residue ty
One of the recurring questions on the list seems to be how to define
residue protonation states non-interactively in pdb2gmx input. The
interactive options are a bit of a nightmare to use. Could pdb2gmx be
modified to optionally read the residue types from the PDB file
itself? The user wo
