From 006e37ed44d2f8730e806cd66d5de8b71c4859f0 Mon Sep 17 00:00:00 2001 From: ricalessandri Date: Wed, 23 Aug 2023 06:59:21 -0500 Subject: [PATCH] Add warning if PTMA is not patched with CH3 groups --- polyply/data/oplsaaLigParGen/links_PTMA.ff | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/polyply/data/oplsaaLigParGen/links_PTMA.ff b/polyply/data/oplsaaLigParGen/links_PTMA.ff index 55cf36d7..cc50db02 100644 --- a/polyply/data/oplsaaLigParGen/links_PTMA.ff +++ b/polyply/data/oplsaaLigParGen/links_PTMA.ff @@ -160,3 +160,15 @@ resname "PTMA|CH3b" C01 +H4 1 {"comment":"beta-C-link", "group": "termini"} H38 +H4 1 {"comment":"beta-C-link", "group": "termini"} H39 +H4 1 {"comment":"beta-C-link", "group": "termini"} + +[ link ] +[ atoms ] +C01 {"resname": "PTMA"} +[ warning ] +You should patch PTMA with a CH3-terminal residues. Use -seq CH3a:1 PTMA:4 CH3b:1 + +[ link ] +[ atoms ] +C17 {"resname": "PTMA"} +[ warning ] +You should patch PTMA with a CH3-terminal residues. Use -seq CH3a:1 PTMA:4 CH3b:1