[gmx-users] (no subject)

[Justin Lemkul]

On 8/25/19 11:49 AM, Navneet Kumar Singh wrote:
> Thank You Sir!
>
> Attached file can be downloaded from following link.
>
> https://fil.email/OR7Nsh0f
> <https://fil.email/OR7Nsh0f?&showconfirmation=true>
> ____________________________________________________________________
> Error
>
> ERROR 1 [file unk.itp, line 497]:
>    Duplicate atom index (23) in virtual_sites3
> ___________________________________________________________________
>
> It support lone pair construction for halogens only. Please suggest some
> alternatives.

The link I provided before describes what you need to do. Please consult 
that information.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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