Dear AMBER users,
I try running a stepwise MD simulation on a fairly small molecule at
310 K in explicit solvent (TIP3).
This has been successful for about 35 ns. Then, however, when picking
up with the .restart file of a preceding MD-step, I get the following
error:
1525-097 A READ statement using decimal base input found the invalid
digit '*' in the input file. The program will recover by assuming a
zero in its place.
And indeed, the .restart file contains the lines:
16.6512311 718.7753828 60.1922010************ 437.3638316-157.8253684
************ 436.6824416-157.6552365-999.7181769 437.0206293-158.5502830
I tried extracting a single frame of the .mdcrd file of the preceding
MD-step and creating a .restart file from it (using ptraj).
When picking up with that .restart file, the error is the same with
the only exception, the the invalid digit is a dot "." (which doesn't
make sense, since dots are supposed to be there).
Has anyone seen this before?
Thanks in advance for your help,
Gert
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Received on Wed Sep 28 2005 - 19:53:01 PDT
