Re: [gmx-users] Atomtype CCL4 not found

[Justin A. Lemkul]

ahmet yıldırım wrote:
Then, what should I do?


You've somehow created a topology that does not conform to the requirements of 
the force field.  Fix it so that it does.

-Justin

29 Mart 2011 16:36 tarihinde Justin A. Lemkul <jalem...@vt.edu 
<mailto:jalem...@vt.edu>> yazdı:



    ahmet yıldırım wrote:

        Dear Justin,


        There is "CCl4  12.011   ;     carbon in carbontetrachloride
        (solvent)" in the gromos43a1.ff/atomtypes.atp file.
        But I still have the error "Atomtype CCL4 not found".


    Exactly as I said, capitalization is your issue.  CCl4 and CCL4 are
    not the same.

    -Justin

        2011/3/29 Justin A. Lemkul <jalem...@vt.edu
        <mailto:jalem...@vt.edu> <mailto:jalem...@vt.edu
        <mailto:jalem...@vt.edu>>>




           ahmet yıldırım wrote:

               Dear users,

               Force field: 43a1
               water model: spc

               After this command:grompp -f em.mdp -p topol.top -c
        solvated.gro
               -o em.tpr

               I have the following error:

               Fatal error:
               Atomtype CCL4 not found

               What should I do?


           Use an appropriate atom type.  The issue is probably
        capitalization
           somewhere, i.e. CCl4 rather than CCL4.  See atomtypes.atp.

           -Justin


               --         Ahmet YILDIRIM


           --     ========================================

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

           http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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        -- 
        Ahmet YILDIRIM


    -- 
    ========================================

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

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--
Ahmet YILDIRIM

--
========================================

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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