Hi All,
I try to run SANDER minimization using AMOEBA force field.
When I compare TINKER and SANDER, their result don't match.
I referd to "
http://biomol.bme.utexas.edu/wiki/index.php/Main_Page" for the calculation option.
1) cut offs in Vdw and ewald for both should be the same.
2) "pme-grid" in Tinker.key (I don't have this in my mono.key...)= "nfft1=36,nfft2=36,nfft3=36," in amber.mdin
3) "polar-eps(default =10^-6)"in Tinker.key = "dipole_scf_tol" in amber.mdin
4) "polar-sor" in Tinker.key = "sor_coefficient" in amber.mdin
5) change "do_vdw_longrange=1" to "=0", because in thinker it is off
6) "ewald-alpha" in Tinker.key = "ew_coeff" in amber.mdin
7) "pme-order" in Tinker.key = the "order" in amber.mdin
Is there any other option that I set-up??
Kindly guide me
Thanks in Advance
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Received on Thu Dec 04 2014 - 18:30:02 PST
