Hi,
I am trying to use RISM to obtain per residue energy decomposition
using MMPBSA.MPI and MMPBSA in amber11 but all that I obtain is an empty
"FINAL_DECOMP_MMPBSA.dat", I paste below the input file I use to run the
analysis. Thanks in advance.
&general
startframe=1, endframe=100, verbose=2, entropy=0, netcdf=1,
/
&rism
polardecomp=1, thermo="gf",
/
&decomp
idecomp=1, print_res="23",
dec_verbose=1,
/
Kind regards,
Lic. Lucas A. Defelipe
Laboratorio de Bioinformática Estructural - QB6
Departamento de Química Biológica, FCEyN - UBA e INQUIMAE-CONICET
4to. piso Ciudad Universitaria Pabellón II
Int. Guiraldes 2620 C1428EHA
Ciudad Autónoma de Buenos Aires, Argentina
Tel: +54 11 4576 3300 int 205
http://bioinf.qb.fcen.uba.ar
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Received on Wed May 09 2012 - 14:00:03 PDT
