[gmx-users] Function type Fourier Dih. not implemented in ip_pert
mark.j.abraham at gmail.com
Mon Mar 31 19:48:38 CEST 2014
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.
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.
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