Hello, Vishal
The reason for this error is that there is an internal limit for the number
of elements in cv_i and cv_r,
it is set to 20000 since for most cases 20000 should be fairly enough.
To solve the problem one way is that you can define several CV entries in
cv2.in, within each the number of
elements in cv_i not exceeding 20000, then you just sum up all the
N_OF_BONDS in output file to get the total
number.
Another way is to go to $AMBERHOME/src/pmemd/src/nfe_colvar.F90(if you use
pmemd) or $AMBERHOME/AmberTools/src/sander/nfe-colvar-type.F90
(if you use sander), and change 20000 to some big number you need. Then
recompile and use the new sander or pmemd.
Ps: change the cv_i to multiple lines, if you put more than 50000 number
in one line, it is very hard to read and count.
Best
Feng
On Mon, Mar 23, 2020 at 8:57 AM Vishal Reddy <
vishal.reddy.research.iiit.ac.in> wrote:
> Hello everyone
>
> i was trying to print N_OF_BONDS values for the prod run between 10
> protein atoms and all the water molecules of the system.
>
> But i was getting the error ** NFE-Error ** : Cannot read &colvar
> namelist! unable to solve it .
> If anyone knows solutionn to this or was in similar situation can you
> please share methods you used to overcome this problem
>
> Thanks
>
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>
--
Feng Pan
PostDoc
Florida State University
Department of Statistics
Email: fpan3.ncsu.edu; fpan.fsu.edu
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Received on Mon Mar 23 2020 - 12:30:02 PDT
