[gmx-users] Alkane in water system simulation - TraPPE force field - Error: "Incorrect number of atomtypes for dihedral (4 instead of 2 and 4)"

[Shantanu Singh]

Thanks peter. Kind of worked out. There's some small issues left which I'll
be able to resolve hopefully.

Thanks a lot.

On Mon, Nov 16, 2015 at 3:22 PM, Peter Stern <peter.stern at weizmann.ac.il>
wrote:

> Hi,
>
> I would start my removing the last unconnected line (l. 35) from
> forcefield.itp and try again.
>
> Regards,
> Peter
> ________________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Shantanu
> Singh [singhshantanu01 at gmail.com]
> Sent: Monday, November 16, 2015 10:50
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] Alkane in water system simulation - TraPPE force
> field - Error: "Incorrect number of atomtypes for dihedral (4 instead of 2
> and 4)"
>
> Hello!
>
> Ignore the last mail.
>
> So I am doing my B.Tech thesis on studying the diffusion coefficients of
> alkanes at infinite dilution in water.
> I am using TraPPE-UA model for alkanes and TIP4P/2005 representation for
> water solvent. The problem is pretty simple but the simulations don't seem
> to run.
> I am currently working on ethane (C2H4).
>
> When I try to run grompp for EM, I get the following error message -
> *“Incorrect
> number of atomtypes for dihedral (4 instead of 2 or 4)”. *
> I figured there was something wrong with the topology file but nothing
> seems out of place.
>
>
> This is the link to the detailed error report and all other required files
> for simulation:
> *
> https://drive.google.com/file/d/0Bzfyv7uF7S2peGtOUEI0SExSdkU/view?usp=sharing
> <
> https://drive.google.com/file/d/0Bzfyv7uF7S2peGtOUEI0SExSdkU/view?usp=sharing
> >*
>
>
> The command line I am using is :
>
> grompp -f minim.mdp -c ethane.gro -p ethane.top -o em.tpr
>
>
> It would be great if you could find the time to have a look at it and help
> me out.
>
>
> Thank you
>
> --
> Regards
>
> Shantanu Singh
> Senior Undergraduate
> IIT Delhi
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-- 
Regards

Shantanu Singh
Senior Undergraduate
IIT Delhi