Dear Bipin, Edit your topology file as: ########################################### ; Include forcefield parameters #include "amber99sb-ildn.ff/forcefield.itp"
; Include chain topologies #include "topol_Protein_chain_A.itp" #include "topol_Ion_chain_A2.itp" *#include "oct.itp"* ; Include water topology #include "amber99sb-ildn.ff/tip3p.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include topology for ions #include "amber99sb-ildn.ff/ions.itp" [ system ] ; Name Protein in water [ molecules ] ; Compound #mols Protein_chain_A 1 Ion_chain_A2 1 *1-octanol 1 * *SOL 8987* ####################################### It may be helpful to you. Biswajit
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