[gmx-users] Unstable system [was: (no subject)]

[Padmani Sandhu]

Hello Justin,



Epot = -3.4264112e+07
Fmax= 8.5767386e+02
from energy minimization.

I am using force field Gromos43a1 and ligand parameters were derived from
PRODRG.
I have also minimized same protein-ligand complex in the water ealier.


Regards,

Padmani

On Wed, Oct 15, 2014 at 5:05 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

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> On 10/15/14 6:53 AM, Padmani Sandhu wrote:
>
>> Hello
>>
>> I have energy minimized the complex successfully and I dont understand
>> whats wrong with the system.
>>
>>
>>
> What were Epot and Fmax from minimization?  Please copy and paste the
> actual output.  What force field are you using?  What is the source of your
> ligand parameters?
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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-- 
*Padmani sandhu*
*Research Scholar,*
*Center for Computational Biology and Bioinformatics,*
*Central University of Himachal Pradesh,*
*Temporary Academic Block, Shahpur *
*Pin 176206, District Kangra,*
*Himachal Pradesh, India*