[gmx-users] error in calculating free energy of solvation

[daniel madulu shadrack]

Hi all,
I am calculating the free energy of solvation in gromacs but I get this
error, please help, I have tried all the options without sucdcess.

Fatal error:
There is no path between the states X & Y below that is covered by foreign
lambdas:
cannot proceed with BAR.
Use thermodynamic integration of dH/dl by calculating the averages of dH/dl
with g_analyze and integrating them.
Alternatively, use the -extp option if (and only if) the Hamiltonian
depends linearly on lambda, which is NOT normally the case.

lambda vector [X]:  init-lambda-state=3 (mass-lambda) l=0 (coul-lambda) l=0
(vdw-lambda) l=0.15 (bonded-lambda) l=0 (restraint-lambda) l=0
lambda vector [Y]:  init-lambda-state=5 (mass-lambda) l=0 (coul-lambda) l=0
(vdw-lambda) l=0.25 (bonded-lambda) l=0 (restraint-lambda) l=0

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


-- 


*Regards,               *
Daniel Madulu Shadrack., (M.Sc. Chem).
PhD Research Scholar
(Nanomedicine & Comp. Aided Drug Design)

  dmssjut at gmail.com
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*FOR GOD LET US DO MUCH, **QUICK AND **WELL*..
                                          *St. Gaspar Del Bufalo*