[gmx-users] Error in Conjugate Gradient Minimization

[Arneh Babakhani]

Thank you for your input, I fixed it. You need to include:
define              =  -DFLEXIBLE

in the mdp file.

Arneh

Mark Abraham wrote:
> Arneh Babakhani wrote:
>> Hello,
>>
>> *When trying to do CG minimization, I keep getting the following error:*
>>
>> Converted 0 out of 0 CUBICBONDS to morse bonds for mol 8
>> processing coordinates...
>> double-checking input for internal consistency...
>> ERROR: can not do Conjugate Gradients with constraints (12309)
>> There were 3 warnings
>> -------------------------------------------------------
>> Program grompp, VERSION 3.3.1
>> Source code file: grompp.c, line: 1109
>>
>> Fatal error:
>> There were 1 error(s) processing your input
>>
>> *Does anyone know what's going on here?
>
> Yes, like it says, you're trying to do CG with constraints. :-) If you 
> search the mailing list archives you will see some discussion of some 
> water model that breaks CG because of constraints that are not 
> eliminated by "constraints = none" in the .mdp file. I can't comment 
> on whether your morse bonds are a problem.
>
> Mark
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