AMBER Archive (2003)

Subject: CARNAL

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Mon Jan 20 2003 - 09:22:22 CST

Dear AMBER community,
I'm using CARNAL for h-bond and distance analysis of MD trajectories, get
results but they apparently are wrong (VMD and ptraj give different -I
suppose correct results). CARNAL gives higher distances where they should
drop. Can you advice me if I'm missing some keyword or where the mistake
could be? Thanks,

 Martin Lepsik

measuring distances

FILES_IN
  PARM p1 a.top;
  STREAM s1 p1 a.crd;
FILES_OUT
  TABLE t1 dist_OD1_H20;
DECLARE
  DIST d1 OD1 25 H20 199 s1;
OUTPUT
  TABLE t1 d1;
 END