From: Pradeepti Kampani (Pradeepti.Kampani_at_bioschool.iitd.ac.in)
Date: Wed Jan 05 2022 - 02:08:15 CST
Hi Josh,
I am using the following parameter files for my liganded system (ligand-
Acetylcholine):
parameters toppar_water_ions.str
parameters par_all36_lipid.prm
parameters par_all36m_prot.prm
parameters toppar_all36_lipid_sphingo.str
parameters par_all36_cgenff.prm
Please suggest if I should add some other parameters to the config file.
Sincerely,
Pradeepti
-------- Original Message --------
Subject: Re: namd-l: Angle parameter errors
Date: 30.12.2021 20:50
From: "Vermaas, Josh" <vermaasj_at_msu.edu>
To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>, Pradeepti Kampani
<Pradeepti.Kampani_at_bioschool.iitd.ac.in>
Hi Pradeepti,
The atoms might be present, but does NAMD know where to find parameters
for those particular atomtypes? Atomtype CGsomething suggests that this
is using CGenFF parameters. Did you perhaps forget to include a
parameter file for something nonstandard?
-Josh
On 12/30/21 04:26, Pradeepti Kampani wrote:
> Hello all,
>
> I prepared a liganded-protein system in a POPC membrane. When I try to
> run the 1st simulation for lipid tail meting, I am getting the
> following error:
>
> FATAL ERROR: UNABLE TO FIND ANGLE PARAMETERS FOR CG324 CG321 OG301
> (ATOMS 221060 221065 221066)
>
> The following atoms are present in my ligand- acetylcholine.
>
> Can someone help me with the same?
>
> Sincerely,
> Pradeepti
>
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