Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

update links for abitrary ether vinyl combinations #216

Open
wants to merge 1 commit into
base: master
Choose a base branch
from
Open

update links for abitrary ether vinyl combinations #216

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
75 changes: 67 additions & 8 deletions polyply/data/2016H66/polyether_polyvinyl_links.ff
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -63,17 +63,57 @@ resname $PEO_VINYL_RES
[ atoms ]
VC1 { }
VC2 { }
SC3 { }
SC1 { }
+EC1 { }
+O1 { }
+EC2 { }
[ angles ]
SC3 VC1 +EC1 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL", "group":"link"}
SC1 VC2 +EC1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL", "group":"link"}
[ pairs ]
SC1 +O1 1 { "group": "link" }
[ edges ]
VC1 VC2
VC2 SC1
VC2 +EC1
+EC1 +O1
+EC1 +EC2
;
[ link ]
; side chain substiuent vinyl -> ether
resname $PEO_VINYL_RES
[ atoms ]
VC1 { }
VC2 { }
SC1 { }
SC2 { }
+EC1 { }
+O1 { }
+EC2 { }
[ pairs ]
SC2 +EC1 1 { "group": "link" }
[ edges ]
VC1 VC2
VC2 SC1
SC1 SC2
VC2 +EC1
+EC1 +O1
+EC1 +EC2
;
[ link ]
; side chain substiuent vinyl PMMA like -> ether
resname $PEO_VINYL_RES
[ atoms ]
VC1 { }
VC2 { }
SB1 { }
+EC1 { }
+O1 { }
+EC2 { }
[ pairs ]
SC3 +O1 1 { "group": "link" }
SB1 +O1 1 { "group": "link" }
[ edges ]
VC1 VC2
VC2 SC3
VC2 SB1
VC2 +EC1
+EC1 +O1
+EC1 +EC2
Expand All @@ -87,16 +127,35 @@ O1 { }
EC2 { }
+VC1 { }
+VC2 { }
+SC3 { }
+SC1 { }
[ pairs ]
EC2 +SC3 1 { "group": "link" }
EC2 +SC1 1 { "group": "link" }
[ edges ]
EC1 O1
O1 EC2
EC2 +VC1
+VC1 +VC2
+VC2 +SC3

+VC2 +SC1
;
[ link ]
; side PMMA like chain substiuent ether -> vinyl
resname $PEO_VINYL_RES
[ atoms ]
EC1 { }
O1 { }
EC2 { }
+VC1 { }
+VC2 { }
+SB1 { }
[ pairs ]
O1 +SB1 1 { "group": "link" }
[ edges ]
EC1 O1
O1 EC2
EC2 +VC1
+VC1 +VC2
+VC2 +SB1
;
[ link ]
resname $PEO_VINYL_RES
; vinyl -> vinyl -> ether
Expand Down
3 changes: 1 addition & 2 deletions polyply/data/2016H66/polyvinyl_blocks.ff
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -286,7 +286,7 @@ PMAM 3
5 N 1 PMAM SC3 5 -0.76 14.0067
6 H 1 PMAM SC4 6 0.38 1.0080
7 H 1 PMAM SC5 7 0.38 1.0080
8 CH3 1 PMMA SB1 6 0.00 15.0350
8 CH3 1 PMAM SB1 6 0.00 15.0350
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
Expand Down Expand Up @@ -318,7 +318,6 @@ PMAM 3
1 5 1
2 6 1
2 7 1
5 7 1
8 4 1
8 5 1
4 6 1 {"ifndef": "eq_polyply", "version": "1"}
Expand Down