[gmx-users] ligand

Justin Lemkul jalemkul at vt.edu
Sun Aug 13 19:15:40 CEST 2017

On 8/13/17 12:29 PM, farial tavakoli wrote:
>   blockquote, div.yahoo_quoted { margin-left: 0 !important; border-left:1px #715FFA solid !important; padding-left:1ex !important; background-color:white !important; }  Dear justin
> Thank you for your replyI thought that topology file obtained from ATB needs to be changed like PRODRG

No, they generally should not.  ATB is a much better topology source than 
PRODRG.  That doesn't necessarily mean you should always trust a black box 
without some validation, but you shouldn't just blindly go messing with things 
because some other program is known to be problematic.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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