[gmx-users] Question on force field

YanhuaOuyang 15901283893 at 163.com
Mon Jul 31 05:10:06 CEST 2017


Dear Justin, <br/> Thank you very much. I get it now.<br/><br/>Best regards,<br/>Ouyang
At 2017-07-31 10:46:10, "Justin Lemkul" <jalemkul at vt.edu> 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
>
>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/Mailing_Lists/GMX-Users_List before posting!
>
>* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>* For (un)subscribe requests visit
>https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.


More information about the gromacs.org_gmx-users mailing list