GROMACS version: 2023
GROMACS modification: No
Dear All,
I hae trouble defining using restraints with different restraint springs values for 2 diff molecules in my sim . I have generated the topology files using Charmm-Gui and then renamed restraint argument name in the topology file(.itp) of one the 2 molecules to posres2 (for the other molecule topology file,i simply used posres).To be able to use 2 different value for restraints springs of the 2 molecules, the restraint spring arguments of the first molecule topology file are suffixed so they are distiguishable from restaraint spring values in the topology file of the other molecule. so they are named FC_BB & FC_SC in the topology file of the first molecule & FC_BB_2 , FC_SC_2 in topo file of the 2nd molecule. then i try defining the restraints in mdp using:
Blockquote
define = -DPOSRES -DPOSRES2 -DPOSRES_FC_BB=400.0 -DPOSRES_FC_SC=40.0 -DPOSRES2_FC_BB_2=300.0 -DPOSRES_FC_SC_2=30.0
which returns the following error message:
“The following macros were defined in the ‘define’ mdp field with the -D
prefix, but were not used in the topology:
POSRES_FC_SC_2
POSRES_FC_BB_2
POSRES2
If you haven’t made a spelling error, either use the macro you defined,
or don’t define the macro”
Please advise what shall be done to resolve this issue.
thanks