Dear Amber Users
I am trying to run the 3D-RISM calculations using rism3d.snglpnt for a
single frame of DNA trajectory file.
I had a trajectory of DNA from that trajectory i took one frame of dna by
following commands in cpptraj:-
>parm dna.prmtop
>trajin md100ns.nc 1 1
>strip:WAT
>strip:Na+
>strip>Cl-
>strip>MG
>trajout dnanew.nc
>trajoout dnanew.pdb
>parmwrite out dnanew.prmtop
And the command for 3d rism is :
rism3d.snglpnt --pdb dnanew.pdb --prmtop dnanew.prmtop --closure KH --xvv
../1drism/SPC_NaCl.xvv
It is giving the error:
FATAL: allocation failure in ivector()
I don't know how to remove this error, please guide me.
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Received on Tue Jul 21 2020 - 02:00:02 PDT
