Multiwfn forum

Raja@Chem

Member

Registered: 2022-12-21

Posts: 6

Gromacs itp file error

good morning, sir

Iam trying to MD simulation by using Gromacs
i got error in ligand topology file
how it is solve?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,954

Website

Re: Gromacs itp file error

atomtype opls_800 is involved in your topology file, while it was not defined in [ atomtypes ] field, so you need to add its definition to [ atomtypes ] field.