On 2/12/19 3:34 AM, daniel madulu shadrack wrote:
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
Looks like you're missing lambda state 4 between these two. Make sure you're providing all relevant data files to gmx bar.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
