Re: [AMBER] error

From: Daniel Roe <>
Date: Sun, 15 Dec 2019 15:10:09 -0500

On Wed, Dec 11, 2019 at 11:40 AM David A Case <> wrote:
> If not, do this: use cpptraj, with trajin being the trajectory file:
> choose the frame you wish to use. Set trajout to write a restart file.
> Then you can use the restart file you just created. It won't have any
> velocities, so you will have to set ntx=1 and tempi to the initial
> temperature you want.

One additional bit of info - it's possible to have cpptraj assign
initial velocities with the 'setvelocity' action. See the manual for
full details.

If your incoming trajectory has velocities (either because it's a
combined coordinates/velocity NetCDF or you used the 'mdvel' trajin
keyword) those will automatically be used.


> ....hope this helps....dac
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Received on Sun Dec 15 2019 - 12:30:02 PST
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