diff --git a/src/mm_pbsa/mm_pbsa_createinput.pm b/src/mm_pbsa/mm_pbsa_createinput.pm index 01dd911..74a8c6b 100644 --- src/mm_pbsa/mm_pbsa_createinput.pm +++ src/mm_pbsa/mm_pbsa_createinput.pm @@ -617,7 +617,7 @@ sub create_pbsa_input(){ print OUT " istrng = ${istrng}, radiopt = ${radiopt},\n"; print OUT " sprob = ${sprob}, space = ${space},\n"; print OUT " maxitn = ${maxitn}, dbfopt = 1,\n"; - print OUT " cavity_surften = 1.0, cavity_offset = 0.0,\n"; + print OUT " cavity_surften = ${cavity_surften}, cavity_offset = ${cavity_offset},\n"; # Surften is set to 1.0, so SAS is calc itself # -> calc of E(SAS) is done in statistics module print OUT " npbverb= 1\n";