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 <[email protected] <mailto:[email protected]>>
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> | (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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