[gmx-users] Is it possible to generate lipid.itp with Charmm36 ff?

[Yunlong Liu]

Oh I see. I saw the website this afternoon. Do you refer to the package charmm36-nov2014? I checked the file inside but see no dppc or popc entry inside. I just want to make sure whether it can work for popc membrane? 

I ask this since I don't quite understand how the lipid membrane force field top files should be correctly represented in GROMACS. I read your tutorial and see you are talking about "lipid.itp". 

Thank you.
Yunlong

> On Apr 7, 2015, at 4:37 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
>> On 4/7/15 4:27 PM, Yunlong Liu wrote:
>> Hi Justin,
>> 
>> I mean I would like to set it up with Charmm36. The provided one is under OPLS and gromos ff.
> 
> Visit the link I posted.  Our force field files have nothing to do with OPLS or GROMOS.  There is no such thing as "lipid.itp" for CHARMM36; that commonly refers to the Berger parameters, as distributed by Peter Tieleman's group.
> 
> -Justin
> 
>> Yunlong
>> 
>>> On Apr 7, 2015, at 4:20 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>> 
>>> 
>>> 
>>>> On 4/7/15 4:18 PM, Yunlong Liu wrote:
>>>> Hi,
>>>> 
>>>> I am doing membrane-protein simulation with Charmm36 forcefield. I would like to
>>>> know whether I can generate the lipid force field with Charmm36 by some
>>>> available tools?
>>> 
>>> No need to generate anything.  We provide the whole force field here:
>>> 
>>> http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs
>>> 
>>> -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
> 
> ==================================================
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> Gromacs Users mailing list
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