On Tue, May 04, 2010, Catein Catherine wrote:
>
> I have done an restraint calculation for umberlla sampling. I use the
> same input file for AMBER 8 calculation, it works. Howver, a strange
> error was found when I tried to run in AMBER 10.
>
> # distance restrainst
> &rst iat=4,5, r1=0.0, r2=10.0, r3=10.0, r4=100.0, rk2 =1.0, rk3 = 1., iresid=1,
> ATNAM(1)=P,
> ATNAM(2)=N10, ATNAM(2)=N12 /
You need to put quotes around strings, e.g.: ATNAM(1)='P', etc.
The code hasn't changed, as far as I know. My guess(?) is that you may have
compiled Amber 8 and Amber10 with different compilers or options.
...good luck....dac
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Received on Tue May 04 2010 - 05:00:03 PDT
