[gmx-users] Reg error in dynamics
nagramya at gmail.com
Sat Feb 4 14:13:42 CET 2012
thanks for the reply
On Sat, Feb 4, 2012 at 6:36 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> RAMYA NAGA wrote:
>> Dear friends,
>> iam running protein-ligand dynamics.i got an error showing like this
>> Program grompp, VERSION 4.5.5
>> Source code file: toppush.c, line: 1228
>> Fatal error:
>> moleculetype CU1 is redefined
>> For more information and tips for troubleshooting, please check the
>> website at http://www.gromacs.org/**Documentation/Errors<http://www.gromacs.org/Documentation/Errors>
>> can any one of u help me regarding this???
> If you've redefined a [moleculetype], that means the directive is present
> in the topology twice. In this case, likely you've somehow #included
> ions.itp twice, since the copper ion is the problem.
> 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
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