[gmx-users] Function type Fourier Dih. not implemented in ip_pert

[Mark Abraham]

On Mon, Mar 31, 2014 at 6:18 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 3/31/14, 12:16 PM, Dr. Vitaly Chaban wrote:
>
>> Exactly. So is there any chance to circumvent the problem?
>>
>>
>> Function type Fourier Dih. not implemented in ip_pert
>>
>>
> You'd have to extend the code to allow for perturbing that dihedral type.


Yes.

Also, please avoid using 4.6.2 with MPI. As noted in the 4.6.3 release
notes and email, mdrun_mpi performance will be bad because of a bug we
introduced in 4.6.2 while (over-)fixing other things.

Mark