Re: FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR CG2O4 CG311 (ATOMS 1220 1222)

From: Aravinda Munasinghe (aravinda1879_at_gmail.com)
Date: Tue Jul 09 2019 - 22:00:31 CDT

You need to add the str file along with par_all36_cgenff.prm
par_all36_prot.prm to your configuration file. Since CHARMM using analog
parameters, not all are defined in distributed cgenff.
Best,
Aravinda

On Tue, Jul 9, 2019 at 9:25 PM Nirmitee Mulgaonkar <
nirmitee.mulgaonkar_at_tamu.edu> wrote:

> Hi,
>
> I am trying to run the minimization step for my simulation in NAMD.
>
> The log file showed the following error message:
> FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR CG2O4 CG311 (ATOMS 1220
> 1222)
>
> I am using the following parameter files:
> par_all36_cgenff.prm
> par_all36_prot.prm
>
> I generated the str file for my ligand from https://cgenff.paramchem.org/ using
> the mol2 file from ZINC15.
>
> I cannot find BOND PARAMETERS FOR CG2O4 CG311 in any of the parameter
> files from the recently updated toppar_c36_jul18.tgz
>
> Please let me know what can be done.
>
> Thanks,
> Nirmitee
>
> *Nirmitee Sanjay Mulgaonkar | Graduate Research Assistant*
> Biological and Agricultural Engineering
> Texas A&M University
>

-- 
Aravinda Munasinghe,

This archive was generated by hypermail 2.1.6 : Fri Dec 06 2019 - 23:20:44 CST