Re: [gmx-users] Question on force field

[YanhuaOuyang]

Dear Justin,  Thank you very much. I get it now.Best 
regards,Ouyang
At 2017-07-31 10:46:10, "Justin Lemkul"  wrote:
>
>
>On 7/30/17 8:58 PM, YanhuaOuyang wrote:
>> Hi,
>>   I have run a protein MD simulation and choose a force field "8: CHARMM27 
>> all-atom force field (CHARM22 plus CMAP for proteins) ". I wonder that 
>> whether the CHARMM27 all-atom force field here is equal to the CHARMM22/CMAP
>> 
>
>Well, not "equal" but it means that the "CHARMM27" files include C22/CMAP for 
>proteins.  There is no such thing as a CHARMM27 protein force field.  The C27 
>nucleic acid and lipid parameters came out at the same time as the C22/CMAP 
>protein force field, and got somewhat unfortunately lumped together in 
>nomenclature.
>
>-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
>
>jalem...@outerbanks.umaryland.edu | (410) 706-7441
>http://mackerell.umaryland.edu/~jalemkul
>
>==
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Re: [gmx-users] Question on force field

[Justin Lemkul]

On 7/30/17 8:58 PM, YanhuaOuyang wrote:

Hi,
  I have run a protein MD simulation and choose a force field "8: CHARMM27 all-atom 
force field (CHARM22 plus CMAP for proteins) ". I wonder that whether the CHARMM27 
all-atom force field here is equal to the CHARMM22/CMAP



Well, not "equal" but it means that the "CHARMM27" files include C22/CMAP for 
proteins.  There is no such thing as a CHARMM27 protein force field.  The C27 
nucleic acid and lipid parameters came out at the same time as the C22/CMAP 
protein force field, and got somewhat unfortunately lumped together in nomenclature.


-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

jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==
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[gmx-users] Question on force field

[YanhuaOuyang]

Hi, 
 I have run a protein MD simulation and choose a force field "8: CHARMM27 
all-atom force field (CHARM22 plus CMAP for proteins) ". I wonder that whether 
the CHARMM27 all-atom force field here is equal to the CHARMM22/CMAP

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