Hello all
I want to know about how to run Path Integral Molecular Dynamics Simulation.
When I checked amber11/test/PIMD/full_pimd_ntp_water
as suggested in manual there is a file: gf_pimd_ntp
-O -i pimd_ntp.in -p spcfw.top -c spcfw.rst.1 -o bead1.out -r bead1.rst -x
bead1.mdcrd -inf bead1.mdinfo -pimdout pimd_ntp.out
-O -i pimd_ntp.in -p spcfw.top -c spcfw.rst.2 -o bead2.out -r bead2.rst -x
bead2.mdcrd -inf bead2.mdinfo -pimdout pimd_ntp.out
-O -i pimd_ntp.in -p spcfw.top -c spcfw.rst.3 -o bead3.out -r bead3.rst -x
bead3.mdcrd -inf bead3.mdinfo -pimdout pimd_ntp.out
-O -i pimd_ntp.in -p spcfw.top -c spcfw.rst.4 -o bead4.out -r bead4.rst -x
bead4.mdcrd -inf bead4.mdinfo -pimdout pimd_ntp.out
I want to know how this file will be generate?
As in case Replica Exchange Molecular Dynamics Simulation same type of file is
used to REMD and which is generated by a script provided in tutorial.
With regard
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 11 2011 - 09:30:13 PST
