You need to turn iwrap on and back up to your previous restart file if
available. You have water molecules that have gotten too far away from the
central box.
Melinda Layten
On 9/28/05, Gert Kiss <mail.gertkiss.de> wrote:
>
> 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
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Sep 28 2005 - 20:53:00 PDT
