[gmx-users] rvdw and rcoulomb

[Ahmed Mashaly]

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?

On Mon, 12 Mar, 2018 at 4:37 pm, Szilárd Páll
><pall.szilard at 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 <jalemkul at 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
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Virginia Tech Department of Biochemistry
>>
>> 303 Engel Hall
>> 340 West Campus Dr.
>> Blacksburg, VA 24061
>>
>> jalemkul at vt.edu | (540) 231-3129
>> http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
>>
>> ==================================================
>>
>>
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