[gmx-users] Atomtype CMET not found

[Justin A. Lemkul]

Mina Madah wrote:
> Dear all
> 
> I am using gromacs 4.5.1. I am running gromacs examples (methanol). when 
> I use grompp -v, I encounter a fatal error: Atomtype CMET not found. I 
> understand gromacs use ffG43a1. In rtp file of this forcefield there is:
> 
> [ CH3OH ]
>  [ atoms ]
>  Omet  OMet    -0.57400     0
>  HMet     H         0.39800     0
>  CMet  CMet     0.17600     0
> 
> and in atp file of this forcefield there is:
> 
> CMet  15.035   ;     CH3-group in methanol (solvent)
> 
> conf.gro for methanol is as follows:
>     1MeOH   Me1    1   1.090   1.374   0.894 -0.2255  0.0272 -0.0476
>     1MeOH    O2    2   1.205   1.439   0.863  0.3805 -0.9040  0.2153
>     1MeOH    H3    3   1.174   1.533   0.851  0.7376 -0.5702  1.7130
> 
> I changed above conf.gro file as that be consistent with atp and rtp file.
> 
> but when I use grommp -v again with new gro file:
> 
> fatal error:
> Atomtype CMET not found
> 
> is my manner true?
> any help will highly appreciated about this problem.
> 
> 
> 

This bug was fixed over a month ago.  Please upgrade to version 4.5.3.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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