AMBER Archive (2008)

Subject: RE: AMBER: NAB conjgrad returns error?

From: NIEL MICHAEL HENRIKSEN (niel.henriksen_at_utah.edu)
Date: Fri Aug 08 2008 - 08:50:05 CDT

 Subject: RE: AMBER: NAB conjgrad returns error?

Hey Claudio,

> run.x: sff2.c:1349: ephi2: Assertion `fabs(3.14159 - Phase[atyp]) < 0.01' failed.

I have been trouble-shooting the exact same problem. The problem appears to be related to the bsc0 parameters used to build the prmtop file. bsc0 allows for non-integer*pi values for the DIHEDRAL PHASE in the prmtop. You'll find if you make the prmtop using an older force field (i used ff99SB) you won't get the error. I suspect there will have to be some tweaks to the code to resolve this issue.

best,
Niel

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