[gmx-users] Ligand bond
dmobley at gmail.com
Wed Oct 19 03:15:13 CEST 2005
The "bond"? Is it covalently bound? If not, what do you mean? Do you get any
warnings when you run grompp?
On 10/18/05, abelius <abelius at gmail.com> wrote:
> Dear all,
> I'm trying to run a simulation of a ligand bound to an enzyme. To
> produce the *.itp I used the PRODRG server.
> All goes well a first, but when I try to do an EM the bond between
> enzyme and protein breaks.
> Does anyone knows how I can fix this ?
> thx in advance,
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