this without significant hassle? What things
are exactly lacking?
--
Message: 4
Date: Thu, 8 Oct 2015 11:15:17 +
From: Erik Marklund <erik.markl...@chem.ox.ac.uk>
To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org>
Subject: Re: [gmx-users] Virtu
s
> Is there any way to remedy this without significant hassle? What things are
> exactly lacking?
>> --
>>
>> Message: 4
>> Date: Thu, 8 Oct 2015 11:15:17 +
>> From: Erik Marklund <erik.markl...@chem.ox.ac.uk>
>> To: "
Unfortunately, the parameters required for certain virtual sites in nucleic
acids are not define in the force field files that are shipped with Gromacs.
Erik Marklund, PhD
Postdoctoral Research Fellow
Fulford JRF, Somerville College
Department of Chemistry
Physical & Theoretical Chemistry
Trying to add hydrogen virtual sites to the model (using -vsites h
option in pdb2gmx) results in a salvo of error messages when running
grommp to create .tpr file after the solvation:
ERROR 1 [file topol_DNA_chain_A2.itp, line 1033]:
No default Constr. No Conn. types
ERROR 2 [file
