error in running gmx_mmpbsa

[Justice Mallen]

Good day,

I am having this error in running gmx_mmpbsa, I have been running similar simulations and I never got this error.

[gmx_MMPBSA]

Which force field are you using?

[Justice Mallen]

Charm27

Kind Regards

Justice J Mallen

justic...@gmail.com

--
You received this message because you are subscribed to the Google Groups "gmx_MMPBSA" group.
To unsubscribe from this group and stop receiving emails from it, send an email to gmx_mmpbsa+...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/2df50e1f-bf46-431b-9864-10a37e38d952n%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.

[Mario E. Valdes-Tresanco]

could you please send the files you are using?

To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/CAD4oDw3PrCeCwcOegAb713-iggjxHW9QB9UnEb3u3%2BvmTteAPw%40mail.gmail.com.

[Justice Mallen]

Which files I should send you?

Kind Regards

Justice J Mallen

justic...@gmail.com

[Mario E. Valdes-Tresanco]

mmpbsa.in, tpr or input structure, xtc or trajectory (5 frames), .ndx index file, the top and all the itp associated

[Justice Mallen]

Please find the attached documents below as requested, thank you

Kind Regards

Justice J Mallen

justic...@gmail.com

[Mario E. Valdes-Tresanco]

delete the section

[ dihedrals ]
; PROPER DIHEDRAL ANGLES

from line 453 to 679 and it should good to go

On Mon, Feb 12, 2024 at 10:24 PM Justice Mallen <justic...@gmail.com> wrote:

please find the attached document below

Kind Regards

Justice J Mallen

justic...@gmail.com

[Justice Mallen]

Thank you, it worked

Kind Regards

Justice J Mallen

justic...@gmail.com