From: Harry M. G. <har...@we...> - 2015-12-01 09:40:30
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BS”D Dear Nathan, Thanks for your reply. I simply used the default settings (except for the use of the non-linear form), as below. If you want I can send you the coordinates off-list. Harry read mol pqr 14489618082.pqr end elec mg-auto dime 513 65 513 cglen 403.446 39.9014 405.284 fglen 257.321 39.9014 258.402 cgcent mol 1 fgcent mol 1 mol 1 npbe bcfl sdh pdie 2 sdie 78.54 srfm smol chgm spl2 sdens 10 srad 1.4 swin 0.3 temp 298.15 calcenergy total calcforce no write pot dx 14489618082-pot end quit On Nov 29, 2015, at 7:29 PM, Baker, Nathan <Nat...@pn...<mailto:Nat...@pn...>> wrote: Hi Harry -- We'll need more information in order to help you. Can you provide the input file settings that you used? Thanks, -- Nathan Baker Computational and Statistical Analytics Division — Pacific Northwest Natl Lab Division of Applied Mathematics — Brown University +1-509-375-3997 — http://www.dam.brown.edu/people/baker/ -------------------------------------------------------------------- Harry M. Greenblatt Associate Staff Scientist Dept of Structural Biology har...@we...<mailto:har...@we...> Weizmann Institute of Science Phone: 972-8-934-3625, -6340 234 Herzl St. Facsimile: 972-8-934-4159 Rehovot, 7610001 Israel |