[gmx-users] Error in grompp minimization
safasouilem1 at gmail.com
Tue Jun 11 03:04:33 CEST 2013
thank you for your reply.
Yes, you are right , I have corrected it already and now it works well.
On 11 June 2013 09:53, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 6/10/13 8:51 PM, Souilem Safa wrote:
>> Dear gromacs users,
>> I'm trying to simulate a single molecule in cyclohexane.
>> I made a box of my molecule using editconf command and next I solvate with
>> cyclohexane using genbox command :
>> genbox -cp newbox_DRG.gro -cs chx.gro -p chx_DRG.top -o chx_DRG.gro
>> I did next a position restraint in the topolgy file and I tried to
>> minimize, i got this fatal error:
>> Fatal error:
>> No such moleculetype CHX
>> What could be the origin of this error.
> You probably forgot to #include the topology that introduces CHX as a
> valid [moleculetype].
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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