[gmx-users] Exdending

Dubi ajn.nielsen at gmail.com
Thu May 2 17:01:41 CEST 2013

Dear Gromacs Community,

I m in the situation where I have a trajectory that started in a geometric
position "A" and ended in position "B". If I hit a new mdrun with the
"-append" extension, than the trr output is the old trajectory together with
the new one which starts at position "B". Unfortunately I want the new trr
output to be the old trajectory together with the new one which should start
again at position "A".  The new trajectory should differ from the old one,
since I have random seed on.

My question is, how do I get gromacs to do that? Is it enough if I just
don't pass a Checkpoint file, or should I construct a checkpointfile from
the first frame? To get a checkpointfile from the first frame I guess I have
to start a trajectory with 1 timestep - or is there a smarter way?

Thank you guys and sorry for my english,
best regards,

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