Hi Carlos,
Thanks for your reply, but when I ran the minimization, I get the following
output:
NSTEP ENERGY RMS GMAX NAME NUMBER
15 -2.4644E+04 4.0874E+00 5.3106E+01 O8 83
BOND = 1576.6015 ANGLE = 88.6241 DIHED =
62.2037 VDWAALS = 2680.3375 EEL = -29214.4245 HBOND =
0.0000 1-4 VDW = 68.2379 1-4 EEL = 93.2904 RESTRAINT =
0.6387 EAMBER = -24645.1294
I only seem to get an output for "energy". Is this the total energy or the
potential energy?
Regards,
Lili
On 7/16/07, Carlos Simmerling <carlos.simmerling.gmail.com> wrote:
>
> it should be the last energies reported in the output file, under
> "final results"
>
> On 7/16/07, Lili Peng <lilipeng.gmail.com> wrote:
> > Dear all,
> >
> > Quick question...once I have performed the energy minimization on a
> > structure, how do I go about calculating the potential energy of the
> > structure? I apologize if this question has been asked previously.
> >
> > Thanks all,
> > Lili
> >
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Received on Wed Jul 18 2007 - 06:07:53 PDT
