Hi amber users,
I am using ptraj's "radial" action command to calculate the radial
distribution function. My input is as follows:
____________________________________________
ptraj aotwatict12.prmtop
trajin aotwatict12_md9p.mdcrd_5 1 200 1
radial rdfS-Na 0.05 25 :Na+.Na :est.S
go
_____________________________________________
and finally I got:
Processing AMBER trajectory file aotwatict12_md9p.mdcrd_5
Set 1 .................................................
Set 50 .................................................
Set 100 .................................................
Set 150 .................................................
Set 200 Segmentation fault
without any output.
If I change "radial rdfS-Na 0.05 25 :Na+.Na :est.S" to "radial rdfS-S3 0.05
25 :est.S :est.S", the calculation can be finished without problem. Anyone
have any hint or suggestion? Thanks a lot in advance.
Regards,
Jianhui
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Received on Wed Oct 25 2006 - 06:07:17 PDT
