AMBER Archive (2003)

Subject: AMBER: The restart file generated by Ptraj

From: Ling Zhang (lz267_at_nyu.edu)
Date: Mon Dec 29 2003 - 14:49:52 CST

Dear all,

I try to generate the restart file from the trajectory file of MD using Ptraj. But the new generated restart file can't be used for the further simulation by Sander6. The error message is: Coordinate resetting can not be accomplised, Deviation is too large. Could someone tell me how to fix it? Thanks a lot. Below are the Ptraj commands I used.

trajin x.mdcrd 200 200
trajout x.restrt restart
go

Best,
Ling
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