[gmx-users] Drude force field

[Xianchi Dong]

I simply put the ff files to the working folder and used the previous
installed Gromacs 5.1.2.
When use pdb2gmx, it gives the error msg:

Fatal error:
in .rtp file in residue anisotropic_polarization at line:
      DO1    O1    C1  LP1A  LP1B 0.81080000 1.21620000 0.97300000

Could you give me some advise?

Best,
Xianchi

On Fri, Oct 28, 2016 at 3:17 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/28/16 2:48 PM, Xianchi Dong wrote:
>
>> Thanks for your reply.
>> Do I need to copy the ff file to any folder?
>>
>>
> Either the working directory or $GMXLIB, like any other force field.
>
> -Justin
>
>
> Best,
>> Xianchi
>>
>> On Oct 28, 2016, at 1:56 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>>
>>>
>>>
>>> On 10/28/16 1:39 PM, Xianchi Dong wrote:
>>>> Dear all,
>>>> Does anyone have a detailed protocol to install Drude polarized force
>>>> field on Gromacs?
>>>>
>>>>
>>> There's nothing special about installation or use:
>>>
>>> http://mackerell.umaryland.edu/charmm_drude_ff.shtml
>>>
>>> Be aware that runs using domain decomposition may crash due to an as-yet
>>> unresolved bug.  I'm working on it, but it's below certain other priorities
>>> at the moment.  OpenMP runs are fine.
>>>
>>> -Justin
>>>
>>> --
>>> ==================================================
>>>
>>> Justin A. Lemkul, Ph.D.
>>> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>>>
>>> Department of Pharmaceutical Sciences
>>> School of Pharmacy
>>> Health Sciences Facility II, Room 629
>>> University of Maryland, Baltimore
>>> 20 Penn St.
>>> Baltimore, MD 21201
>>>
>>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>>> http://mackerell.umaryland.edu/~jalemkul
>>>
>>> ==================================================
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>>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support
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