Submitting functionalized PEG parameters

[amin-sagar]

Thanks @fgrunewald for helping in the issue #296
I have derived the parameters and they seem to work correctly in reproducing the PEG lengths.
I would like to submit these parameters to the database.
How should I do this?
Can I just copy the parameters here or something else needs to be done?
Best,
Amin.

[fgrunewald]

Yes or if you like you can create a fork of polyply and then add it into the database directly by adding a file in polyply/data/martini3. After that you can make a pull request and we can review it.

[amin-sagar]

Sorry for the huge delay.
Here are the contents of my ff file

 moleculetype ]
; name nexcl.
PEO         1
;
[ atoms ]
1  SN3r    1   PEO   EC  1   0.000  54

[ moleculetype ]
; name nexcl.
NT         1
;
[ atoms ]
1  SN3a    1   NT   NT  1   0.000  54
[ link ]
resname "NT|PEO"
[ bonds ]
NT >EC 1 0.346  6757.86  
[ link ]
resname "NT|PEO"
[ angles ]
EC >EC >>NT 2    138.36     26.40
[ link ]
resname "NT|PEO"
[ angles ]
NT >EC >>EC 2    138.36     26.40
[ link ]
resname "NT|PEO"
[ dihedrals ]
NT <<EC <EC >EC  2    1.97    2.16 
[ edges ]
NT <EC
NT >EC
NT <<EC
[ link ]
resname "NT|PEO"
[ bonds ]
EC >NT 1 0.346  6757.86  
;[ link ]
;resname "NT|PEO"
;[ dihedrals ]
;NT <EC >EC >>EC  2    1.97   2.16     {"ifndef": "TI"}

[ moleculetype ]
; name nexcl.
NH2ter     1
;
[ atoms ]
1  TQ4p    1   NH2ter   NH2ter  1   0.000  36
[ link ]
resname "NH2ter|PEO"
[ bonds ]
NH2ter >EC 1 0.279  11803.43
[ link ]
resname "NH2ter|PEO"
[ bonds ]
EC >NH2ter 1 0.279  11803.43
[ link ]
resname "NH2ter|PEO"
[ angles ]
NH2ter >EC >>EC  2    131.30     34.45


[ moleculetype ]
; name nexcl.
ACDter     1
;
[ atoms ]
1  SP2    1   ACDter   ACDter  1   0.000  54
[ link ]
resname "ACDter|PEO"
[ bonds ]
ACDter >EC 1 0.345  6485.54
[ link ]
resname "ACDter|PEO"
[ bonds ]
EC >ACDter 1 0.345  6485.54
[ link ]
resname "ACDter|PEO"
[ angles ]
EC >EC >>ACDter 2    138.04     17.68; PEO-PEO-CTer

Is there some other file that I should paste the contents of?
Thanks a lot for your help in deriving these parameters.
Best,
Amin.