On 12/4/19 1:18 PM, Yogesh Sharma wrote:
greetings Dr. Justin
I used charmm gui Input generator for ligands. these are H2O2, NO and
Urea. I got three files for each Charmm36.itp, ligand.itp and topol. top. I
added charmm36.itp files for each ligand under subsequent section with my
greetings Dr. Justin
I used charmm gui Input generator for ligands. these are H2O2, NO and
Urea. I got three files for each Charmm36.itp, ligand.itp and topol. top. I
added charmm36.itp files for each ligand under subsequent section with my
system.itp and added #include link for ligand.itp
On 12/4/19 6:32 AM, Yogesh Sharma wrote:
Thank you Dr. Alessandra
I actually generated topologies for my ligands using charmm server
generated itp files had few overriding names, which are throwing errors
when combined.
You can't introduce duplicate parameters. If you have multiple
Thank you Dr. Alessandra
I actually generated topologies for my ligands using charmm server
generated itp files had few overriding names, which are throwing errors
when combined.
Please have a look at the itp files pasted here.
Hi,
On Wed, Dec 4, 2019 at 7:41 AM Yogesh Sharma wrote:
> Hello Users,
> I was trying to run grompp for a membrane protein - ligand dynamics. I am
> using 4 5 ligands together. Under grompp run I got error overriding
> atomtype HGP1. Came out two ligands were sharing similar naming in
Hello Users,
I was trying to run grompp for a membrane protein - ligand dynamics. I am
using 4 5 ligands together. Under grompp run I got error overriding
atomtype HGP1. Came out two ligands were sharing similar naming in atomtype
section. I wanted to ask is it harmless to change it manually are
