Oh yickes !!!
Indeed,
ig = - 1
sorry
adrian
On 11/3/21 11:52 AM, David A Case wrote:
> [External Email]
>
> On Wed, Nov 03, 2021, Adrian Roitberg wrote:
>>
>> irest=1,ntx=5 will pick up coordinates AND velocities from the initial
>> structure. This means you start your MD at the right temperature, and
>> then ig=1, ntt=3 will create a different random number sequence for
>> each runs, which will make them "independent".
>>
>> irest=0, ntx=1 with ntt=3, ig=1 will also make them independent, but
>> now the initial velocities will be random, and there is a small chance
>> that the initial T would be different than your request target. This
>> is not crucial, since it goes to the proper one reasonably fast.
>
> Important: you want to set ig=-1 (*not* ig=1) to get the behavior that
> Adrian is describing. (ig=-1 is the default, if you don't otherwise
> specify
> it.)
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.ambermd.org_mailman_listinfo_amber&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=dl7Zd5Rzbdvo14I2ndQf43BvMwUa7mhu738hV_7ZGJc&m=FC9NObXFNxSqb1HtzTkN4TpOPLc-LorVbdC2lxEPLpjLu9UHHUWL7ou3pioueZtr&s=-vJwHiIOp71GeaUSf4EqJEudXFyz6ELUlAuhM1twyUM&e=
>
--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 03 2021 - 09:00:02 PDT
