[gmx-users] how to make index file for a complex which is composed of protein and a phosphotyrosine ligand
farial tavakoli
farial.tavakoli at ymail.com
Wed Jan 31 12:38:40 CET 2018
Dear gmx users
I need to calculate the energy binding of my complex, composed protein and a phosphotyrosine ligand, using g_mmpba, but when I wanna make an index file by this command:gmx make_ndx -f md_0_1.gro -o index.ndxand type :splitch 1 in order to separate the protein and phosphotyrosine ligand , face to this elements:
Group 0 ( System) has 67577 elements
Group 1 ( Protein) has 5290 elements
Group 2 ( Protein-H) has 2631 elements
Group 3 ( C-alpha) has 328 elements
Group 4 ( Backbone) has 984 elements
Group 5 ( MainChain) has 1310 elements
Group 6 ( MainChain+Cb) has 1619 elements
Group 7 ( MainChain+H) has 1624 elements
Group 8 ( SideChain) has 3666 elements
Group 9 ( SideChain-H) has 1321 elements
Group 10 ( Prot-Masses) has 5290 elements
Group 11 ( non-Protein) has 62287 elements
Group 12 ( Other) has 48 elements
Group 13 ( TP2) has 48 elements
Group 14 ( NA) has 11 elements
Group 15 ( Water) has 62228 elements
Group 16 ( SOL) has 62228 elements
Group 17 ( non-Water) has 5349 elements
Group 18 ( Ion) has 11 elements
Group 19 ( TP2) has 48 elements
Group 20 ( NA) has 11 elements
Group 21 ( Water_and_ions) has 62239 elements
Group 22 ( Protein_chain1) has 5204 elements
Group 23 ( Protein_chain2) has 86 elements
Group 23 is my ligand but without phosphotyrosine groups. Groups 13 & 19 are phosphotyrosine groups. I dont know how I can obtain my ligand with its ohosphotyrosine groups.is there anyone can help me?
best Farial
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