On 1/22/14, 6:50 PM, Rafael I. Silverman y de la Vega wrote:
Thanks.
So, trjconv alters the original .tpr file, adding the new periodic boundary
conditions?
No, the .tpr is an input file and is not changed in any way.
-Justin
On Wed, Jan 22, 2014 at 1:36 PM, Justin Lemkul <[email protected]> wrote:
On 1/22/14, 4:33 PM, Rafael I. Silverman y de la Vega wrote:
Why does trjconve need a tpr file for -pbc options?
It is the only file that contains the type of PBC treatment for the run.
-Justin
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Justin A. Lemkul, Ph.D.
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Baltimore, MD 21201
[email protected] | (410) 706-7441
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