[gmx-users] cgenff CTAB

[xy21hb]

https://www.dropbox.com/s/bptog3lgtyp9qt2/CTAB.zip?dl=0 

Dear Justin,


Above is the link to the mol2 and str files.
I checked the naming of the input files and the same error remained.


Thanks,


Yao





At 2016-03-30 05:42:25, "Justin Lemkul" <jalemkul at vt.edu> wrote:
>
>
>On 3/29/16 5:40 PM, xy21hb wrote:
>> Dear all,
>> I am patching cetyltrimethylammonium bromide (ctab) by cgenff for CHARMM36 force field in GROMACS.
>> However, it always gives the wrong error message, saying that the number of atoms does not match the .top.
>> I wonder what could be the reason for this problem.
>
>Usually this means your residue name is specified incorrectly.  Check that your 
>command line, .mol2, and RESI specification match.
>
>> Attached are .mol2 and .str files.
>
>The list does not accept attachments.  If you need to share files, upload them 
>somewhere and provide a URL.
>
>-Justin
>
>-- 
>==================================================
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>Justin A. Lemkul, Ph.D.
>Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
>Department of Pharmaceutical Sciences
>School of Pharmacy
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>University of Maryland, Baltimore
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>
>jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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