hi everybody, <br>
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<br>
Include forcefield parameters<br>
#include "ffG43a1.itp"<br>
#include "FE.itp"<br>
#include "BCT.itp"<br>
#include "3ID.itp"<br>
#include "HOH.itp"<br>
<br>
[ moleculetype ]<br>
; Name nrexcl<br>
Protein_A 3<br>
FE 2<br>
BCT 4<br>
3ID 15<br>
HOH 216<br>
but now when i tried to run the grompp step i get an fatal error<br>
Invalid order for directive position_restraints, file ""FE.itp"", line 6<br>
any suggestions would be appreciated.<br>