[gmx-users] work in 4.5.5 but failed in 4.6.1

Albert mailmd2011 at gmail.com
Wed Aug 28 17:48:01 CEST 2013


I am constraining one part of the protein and trying to generate md.tpr 
with command:

grompp -f md.mdp -c npt4.gro -n -o md.tpr

it works fine in 4.6.3, but it failed in 4.5.5 with following warning 

WARNING 1 [file md.mdp, line 65]:
   Unknown left-hand 'cutoff-scheme' in parameter file
WARNING 2 [file helix.itp, line 1]:
   Too few parameters on line (source file toppush.c, line 1501)
WARNING 3 [file md.mdp]:
   The sum of the two largest charge group radii (13.715767) is larger than
   rlist (1.000000)

There were 3 notes
There were 3 warnings

Program grompp, VERSION 4.5.5
Source code file: grompp.c, line: 1584

Does anybody have any idea?



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