hi everybody, i am working on melenin binding complex while trying to run my simulation i had been getting some problems with the ligand portion.so what i did is i had run prodrg for hetatoms BCT and 3ID and for FE i used pdb2gmx. and i merged all the gro files obtained and for the topology files i did some alterations like i gave statements like Include forcefield parameters #include "ffG43a1.itp" #include "FE.itp" #include "BCT.itp" #include "3ID.itp" #include "HOH.itp"
[ moleculetype ] ; Name nrexcl Protein_A 3 FE 2 BCT 4 3ID 15 HOH 216 but now when i tried to run the grompp step i get an fatal error Invalid order for directive position_restraints, file ""FE.itp"", line 6 any suggestions would be appreciated.
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