[gmx-users] pull code for speptide

[Marco Ceruso]

Hi,
AFAIK the pull code is not meant to "stretch" a molecule but to pull a
molecule/ion away/towards another molecule
Marc


-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]On
Behalf Of ysun at mie.utoronto.ca
Sent: Monday, August 11, 2003 12:44 PM
To: gmx-users at gromacs.org
Cc: ysun at mie.utoronto.ca
Subject: Re: [gmx-users] pull code for speptide


Dear GMX-users,

 Since no reply to my previous question, I want to seek your help again.

 I am trying a pull code on example: speptide (under tutor/speptide).
 I applied pulling on a top atom (atom 9) and freeze at a bottom atom (atom
 140),

 and used

 grompp -f pr.mdp -o prpull3 -c after_em -p speptide -n index.ndx

 mdrun -s prpull3.tpr -o prpull3 -c prpull3.gro -e prpull3.edr -g
prpull3.log
 -
 pi pull.ppa -pn index.ndx

 The error came out:  "floating exception"

 Would appreciate if you could help me to identify the problem.

 I attached relevant files here for your information.

 Thanks in advance!

 Sun