AMBER Archive (2006)

Subject: AMBER: ptraj radial problem: Segmentation fault

From: Jianhui Tian (tianj_at_rpi.edu)
Date: Mon Oct 23 2006 - 16:48:43 CDT

('binary' encoding is not supported, stored as-is) 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_at_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_at_S" to "radial rdfS-S3 0.05
25 :est_at_S :est_at_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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