[gmx-users] Fatal error: Atom O in residue COC 1 not found in rtp entry with 22 atoms

[Tsjerk Wassenaar]

Hi,

Shouldn't you have a license to work with cocaine? ;)

And do you think it is necessary to use pdb2gmx for this? Probably its 
easier to just build a .itp file for this. pdb2gmx is intended for 
building chain topologies from building blocks (like proteins).

Tsjerk

Yunfeng Hu wrote:

> Hi, I edited ffG43a1.rtp and ffG43a1.hdb to incorporate my new ligand. 
> However I still get the following error when using pdb2gmx -ignh -f 
> cocaine.pdb -o cocaine.gro -p cocaine.top
>

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