[gmx-users] IMPLICIT SOLVENT-help

acorrea at unisa.it acorrea at unisa.it
Thu Jul 29 12:21:20 CEST 2004

I would like to do md calculation with implic solvent (benzene) but I do not
find nothing about this in the manual "Version 3.2" (in the index at least)
I put in a .mdp file epsilon_r =  2.0 (epsilon for benzene) and:

; Algorithm for calculating Born radii
gb_algorithm             = Still
; Frequency of calculating the Born radii inside rlist
nstgbradii               = 1
; Cutoff for Born radii calculation; the contribution from atoms
; between rlist and rgbradii is updated every nstlist steps
rgbradii                 = 2

; IMPLICIT SOLVENT (for use with Generalized Born electrostatics)
implicit_solvent         = LCPO

But when I try to run grompp I found this warning message:

 Can't do implicit solvent; the forcefield is missing values
 for atomtype surface tension.Fatal error: There was 1 error

Thank you in advance

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