[gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4?

[Justin Lemkul]

On 3/9/20 7:10 AM, Adarsh V. K. wrote:
> Dear all,
>
> How to solve this error ?
> gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr -maxwarn 1
>
> The command returns following errors while suing ions.mdp
> -----------------------------------------------------
> NOTE 1 [file ions.mdp]
> ERROR 1 [file lig.prm, line 49]:
>    Encountered a second block of parameters for dihedral type 9 for the same
>    atoms, with either different parameters and/or the first block has
>    multiple lines. This is not supported.
> -----------------------------------------------------

This is a consequence of the CGenFF server having an older (4.0) version 
of CGenFF but our force field ports have the newest (4.1). Eliminate the 
offending line(s) from lig.prm because you want to use the parameters in 
the force field already (which have been explicitly refined) rather than 
the guessed parameters in the .prm file (which may not be suitable).

> Can I use the the mdp files used in Gromacs 5.1.4?

Why use outdated software?

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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