# Does GROMOS96 53a6 support N-methyl acetamide?

**URL:** https://gromacs.bioexcel.eu/t/does-gromos96-53a6-support-n-methyl-acetamide/2950
**Category:** User discussions
**Tags:** pdb2gmx, forcefield, simulation-setup
**Created:** [October 12, 2021, 2:40pm UTC](https://gromacs.bioexcel.eu/t/does-gromos96-53a6-support-n-methyl-acetamide/2950 "2021-10-12T14:40:23Z")
**Posts on this page:** 2
**Page:** 1

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### Author: ![dkonstan](https://avatars.discourse-cdn.com/v4/letter/d/87869e/32.png) [@dkonstan](https://gromacs.bioexcel.eu/u/dkonstan)
#### Post date: [October 12, 2021, 2:40pm UTC](https://gromacs.bioexcel.eu/t/does-gromos96-53a6-support-n-methyl-acetamide/2950/1 "2021-10-12T14:40:23Z")

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GROMACS version: 2016.5-foss-2018b  
GROMACS modification: No

A while ago I posted a question about whether it is possible to use N-methyl acetamide with the GROMOS96 53a6 force field and no one answered and my question was greyed out for some reason. I just want to know if there is any way GROMOS96 can support a NME (N-methyl cap) residue for N-methyl acetamide, considering it is not in the force field specification (unlike ACE) but people in the literature have used GROMOS96 53a6 for NMA successfully so I don’t know…

Thank you!  
Dan

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### Author: ![TomPiggot](https://avatars.discourse-cdn.com/v4/letter/t/77aa72/32.png) [@TomPiggot](https://gromacs.bioexcel.eu/u/TomPiggot)
#### Post date: [October 13, 2021, 6:21pm UTC](https://gromacs.bioexcel.eu/t/does-gromos96-53a6-support-n-methyl-acetamide/2950/2 "2021-10-13T18:21:31Z")

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This is an rtp entry for NME with GROMOS 54A7 I made ages ago (so worth checking it is correct yourself):

[NME]  
[atoms]  
N N -0.31000 0  
H H 0.31000 0  
CA CH3 0.00000 1  
[bonds]  
N H gb\_2  
N CA gb\_21  
[angles]  
; ai aj ak gromos type  
-C N H ga\_32  
-C N CA ga\_31  
H N CA ga\_18  
[impropers]  
; ai aj ak al gromos type  
N -C CA H gi\_1  
[dihedrals]  
; ai aj ak al gromos type  
-CA -C N CA gd\_14

Unless there is a good reason, I would not recommend using GROMOS 53A6 for protein/peptide simulations but a more recent GROMOS force field version.

Cheers

Tom
