[gmx-users] Final structure broken
jalemkul at vt.edu
Tue May 15 02:55:34 CEST 2018
On 5/14/18 8:52 PM, Dhumal, Nilesh wrote:
> Just for curiosity, Why it is not broken at 400 K? I didn't see similar results for other system also. I did simulation for 800 water molecules using same mdp file, the final structure was not broken.
Maybe every atom just happened to be within the box. Regardless, always
apply trjconv in the proper sequence and you'll never have problems in
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
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jalemkul at vt.edu | (540) 231-3129
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