Dear Gromacs users,
I have a MD simulated protein and i take frame from this and remove water
and add water implicit in the interface and want to do energy minimization
but while doing the minimization i get errors. The steps followed are-
pdb2gmx -ignh -f 1OC0.pdb -o 1oco.pdb -p 1oco.top -nocmap
Dear Gromacs users,
I have a MD simulated protein and i take frame from this and remove water
and add water implicit in the interface and want to do energy minimization
but while doing the minimization i get errors. The steps followed are-
pdb2gmx -ignh -f 1OC0.pdb -o 1oco.pdb -p 1oco.top -nocmap
On Thu, Feb 9, 2012 at 6:17 PM, aiswarya pawar wrote:
>
> Dear Gromacs users,
>
> I have a MD simulated protein and i take frame from this and remove water
> and add water implicit in the interface and want to do energy minimization
> but while doing the minimization i get errors. The steps follow
lina wrote:
On Thu, Feb 9, 2012 at 6:17 PM, aiswarya pawar wrote:
Dear Gromacs users,
I have a MD simulated protein and i take frame from this and remove water
and add water implicit in the interface and want to do energy minimization
but while doing the minimization i get errors. The steps
By setting the emtol to 1.0, didnt work. Anyother way i could figure out.
On Thu, Feb 9, 2012 at 6:32 PM, Justin A. Lemkul wrote:
>
>
> lina wrote:
>
>> On Thu, Feb 9, 2012 at 6:17 PM, aiswarya pawar
>> wrote:
>>
>>> Dear Gromacs users,
>>>
>>> I have a MD simulated protein and i take frame fro
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