AMBER Archive (2007)

Subject: AMBER: FF02: sander problem with irstdip=1

From: Anselm Horn (Anselm.Horn_at_biochem.uni-erlangen.de)
Date: Fri Sep 14 2007 - 05:31:19 CDT

Dear all,

I'm running a (test) MD calculation using the polarizable FF02 (Yang et
al.) force field with the Carr-Parinello dipole integration scheme.

However, when I try to read in the dipole positions and velocities
during a restart with IRSTDIP=1, sander crashes and issues an Fortran error:

forrtl: severe (19): invalid reference to variable in NAMELIST input,
unit 5, file md_pol_restart.inp, line 35, position 12

which is the line where IRSTDIP is specified.

Is this an user (i.e. in my input file) or a program error?

Thanks in advance,

Anselm
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