On 3/13/18 5:17 AM, Ahmed Mashaly wrote:
Thanks guys

It is AMBER ff
Using 1,2 is slowing the calculations, I found it late, can I reduce it to 1 
for continuation with no effect on the results? And if I do the other restarts 
starting from 1 or it will give different results?

You shouldn't switch physical models mid-simulation. Start over using the correct value (1.2 nm is incorrect for AMBER, anyway).

-Justin

On Mon, 12 Mar, 2018 at 4:37 pm, Szilárd Páll
<pall.szil...@gmail.com> wrote:
Note that rcoulomb, unlike rvdw, when using a PME long-range
electrostatics, is tunable (together with the PME grid spacing).
--
Szilárd


On Mon, Mar 12, 2018 at 3:43 PM, Justin Lemkul <jalem...@vt.edu> wrote:

On 3/11/18 7:33 PM, Ahmed Mashaly wrote:
Dear users,
Can I reduce the rvdw and rcoulomb during MD from 1.2 to 1? Kind
Regards,Ahmed

These values are a function of the force field and are not freely tunable.

-Justin

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Justin A. Lemkul, Ph.D.
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303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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