[gmx-users] want to remove H5T entry form HDB file / open terminal (P, O) for polymerization of i-motif
Mark.Abraham at anu.edu.au
Fri Jul 8 16:02:33 CEST 2011
On 8/07/2011 11:06 PM, raghav singh wrote:
> Hi Justin, All,
> This is my recent log of PDB2GMX command... I have got what I wanted
> but I would really appreciate if one you experts have a look and let
> me know weather everything is fine.
> I have not calculated new charge distribution after removing the
> entries for H5T and H3T .. so here I have found non integral charges
> on molecule.. (which I am going to do right now).
Non-integral total charges are clearly garbage. This issue is just a tip
of the iceberg of why parameterizing new species is something of an
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