Dear Experts,
I follow the manual of amber24 (chapter 28). In the parm file there is a
portion "RAD". It carries 0 and 1 values. The definition of RAD is also
given. ( Atoms which are going to disappear
are identified with 1.0 in the deprotonated flags and 0.0 in the protonated
flags. Atoms which are
always present are identified as 0.0 in both sets of flags).
But in the example of the parm file (phmdparm section, 610-613 pages) the
values are given for HIP.
RAD(3,:) = 0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,
0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,
0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,
I think it should be like below.
RAD(3,:) = 0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,
0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,
0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Wed Aug 07 2024 - 21:00:02 PDT
