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--- > Evdw = -2018.956128965736 199c197 < Iso virial = 707.833349909255 --- > Iso virial = 707.833349909257 250c248 I include longrange vdw correction in both cases. In attachment please find the file contains all the differences. Thanks, Lu On 5/26/06, David A. Case <case.scripps.edu> wrote: > > On Thu, May 25, 2006, luckyang.gmail.com wrote: > > > I also tried to use eedmeth=5, but I find that using > > eedmeth = 5 or 1 gives me slightly different Evdw. From the manual I > thougt > > this flag has nothing to do with VDW energy. > > Weird. Again, use the verbose option to split things up. Do you have a > different number of pairs? Is the difference with the vdw long-range > correction? As the manual says, the eedmeth=4,5 options were designed for > non-periodic simulations, so there may be something odd going on when they > are > used with ntb=1 (perhaps something related to nbflag and skinnb, that > control > nonbonded updates.) > > ...dac > > ----------------------------------------------------------------------- > The AMBER Mail Reflector > To post, send mail to amber.scripps.edu > To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu >