[gmx-users] Grompp error while using dual topology for free energy

[bipin singh]

Hi all,

For calculating the free energy of solvation, I have defined the end states
in the topology file.  But while executing grompp, it displays the error:

Program grompp_mpi, VERSION 4.6.3
Source code file: /sw/source/sandbox/gromacs-4.6.3/src/kernel/grompp.c,
line: 518

Fatal error:
No molecules were defined in the system
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors



*mdp settings for free energy:*

free-energy              = yes
sc-alpha                 = 0
sc-power                 = 1
sc-r-power               = 6
init-lambda-state        = 0
fep-lambdas              = 0.0 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
coul-lambdas             = 0.0 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
nstdhdl                  = 100
dhdl-print-energy        = yes


-- 


*-----------------------Thanks and Regards,Bipin Singh*