On Sun, May 02, 2010, ashutosh shandilya wrote:
>
> *I encounter this problem when I run sander for water *
> * relaxation, *
> * *
> * Error: ifbox=2 in prmtop but angles are not correct *
How did you create the prmtop and input coordinate files? When ifbox=2 in the
prmtop file, the final line of the input coordinate file should look like
this:
56.5123496 56.5123496 56.5123496 109.4712190 109.4712190 109.4712190
The first three numbers should be the same, but will not be 56.5 for other
systems. The final three numbers (the unit cell angles) should be 109.47.
The program is finding angles is doesn't expect, but has no way to know (nor
do we) how this came about.
...dac
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Received on Mon May 03 2010 - 07:30:03 PDT
