[gmx-users] Grompp error while using dual topology for free energy
bipin singh
bipinelmat at gmail.com
Thu Nov 21 22:27:25 CET 2013
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*
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