[gmxusers] error in calculating free energy of solvation
daniel madulu shadrack
dmssjut at gmail.com
Tue Feb 12 09:34:57 CET 2019
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]: initlambdastate=3 (masslambda) l=0 (coullambda) l=0
(vdwlambda) l=0.15 (bondedlambda) l=0 (restraintlambda) l=0
lambda vector [Y]: initlambdastate=5 (masslambda) l=0 (coullambda) l=0
(vdwlambda) l=0.25 (bondedlambda) l=0 (restraintlambda) 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

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