[gmx-users] Re: Problem with simulated annealing!!!

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 5 08:11:17 CEST 2006

A wise man once laid down three rules about the behaviour of computers.

1) Computers are fast
2) Computers are literal
3) Computers are stupid

Items 2 and 3 are applicable here. gromacs is very helpful and effective 
in pointing out when the user may be in breach of the duty of care 
implied by 2, but it can't recover from 3, unfortunately. Your original 
error messages were

 >>>I am getting these warnings:
 >>>ARNING 1 [file full.mdp, line unknown]:
 >>>  Unknown left-hand coulomb type in parameter file
 >>>WARNING 2 [file full.mdp, line unknown]:
 >>>  Unknown left-hand anneaing in parameter file
 >>>WARNING 3 [file full.mdp, line unknown]:
 >>>  Unknown left-hand anneling_npoints in parameter

Maybe gromacs knew what it was talking about. Your .mdp file contains 
mis-spelled left-hand keywords. gromacs can spell (see 2 above), but 
can't correct spelling, or infer correct spelling (see 3 above). That's 
your job :-)


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