diff --git a/polyply/data/2016H66/polyether_polyvinyl_links.ff b/polyply/data/2016H66/polyether_polyvinyl_links.ff index f691ac9b..04e95fb8 100644 --- a/polyply/data/2016H66/polyether_polyvinyl_links.ff +++ b/polyply/data/2016H66/polyether_polyvinyl_links.ff @@ -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 @@ -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 diff --git a/polyply/data/2016H66/polyvinyl_blocks.ff b/polyply/data/2016H66/polyvinyl_blocks.ff index 6d873158..a7580acc 100644 --- a/polyply/data/2016H66/polyvinyl_blocks.ff +++ b/polyply/data/2016H66/polyvinyl_blocks.ff @@ -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"} @@ -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"}