at 6:03 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Lan Hua wrote:
Hi Justin,
I appreciated your quick answers. So if I understand correctly, using
constraints = hbonds with the time step of 2fs, it should be fine, right?
Maybe. If your goal is REMD (I'm not clear from your original
Hi All,
I understand that the error of segmentation fault may come from many
reasons, but I just couldn't figure out the reason of this error in my
simulations. I want to run md simulations with explicit water for 20
structures of one domain (residue 77-148) of calmodulin (PDB 1CFC).
Hi Justin,
Thank you so much for your quick reply and good suggestions. The
following is my answer.
On Wed, May 19, 2010 at 12:50 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Lan Hua wrote:
Hi All,
I understand that the error of segmentation fault may come from many
reasons
Hi Justin,
I appreciated your quick answers. So if I understand correctly, using
constraints = hbonds with the time step of 2fs, it should be fine, right?
Thanks,
Lan
On Wed, May 19, 2010 at 3:52 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Lan Hua wrote:
Hi Justin,
Thank you so
Thanks. The simulations are regular MD in explicit water at room
temperature.
Lan
On Wed, May 19, 2010 at 6:03 PM, Justin A. Lemkul jalem...@vt.edu wrote:
Lan Hua wrote:
Hi Justin,
I appreciated your quick answers. So if I understand correctly, using
constraints = hbonds
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