AMBER Archive (2008)

Subject: Re: AMBER: working with unformatted restart files in AMBER9

From: Thomas Cheatham III (tec3_at_utah.edu)
Date: Wed Apr 02 2008 - 12:26:00 CDT

> I was doing some tests and tried to work with unformatted restart files in
> AMBER9. I created an unformatted restart using ntxo=0. However when I tried to
> restart a run using this file (ntx=6, irest=1, ntxo=0), I get a fortran
> runtime error ("At line 2809 of file _ew_setup.f Fortran runtime error: Bad
> value during integer read").
>
> I also tried to read the unformatted file in ptraj but got another error:
> readAmberRestart(): sscanf on atoms and time in restart file
> 1R9O-FLO-M1W_smd02.rst failed

I am pretty sure that I never implemented the binary restrt into ptraj;
mostly our group never uses these except for NMODE calculations.
Regarding the AMBER9 error, I also cannot be of much help here. It should
be rocket science to add this support to ptraj and we'll look into the
issue in AMBER9...

--tom
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