On Mon, Sep 09, 2024, Téletchéa Stéphane via AMBER wrote:
>Le 09/09/2024 à 08:29, Ramesh M via AMBER a écrit :
>>*Error:*
>>
>>vlimit exceeded for step 1239; vmax = 19572.4597
>Hi all,
>
>Although this value is very large, there is an error in the manual
>(for years).
>Add vlimit=50 to your input, this should remove the error.
Be aware that this could be dangerous. Note that the message above is not
an error message, but generally indicates an unstable system, which is
likely to crash for other reasons.
If you do try this, go back to the default value of vlimit for subsequent
runs.
Dan Roe has constructed a protocol to prepare systems that is designed to
provide stable MD simulations:
%A D.R. Roe
%A B.R. Brooks
%T A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations
%J J. Chem. Phys.
%V 153
%P 054123
%D 2020
This might be useful. But note that many vlimit problems arise from
problems with the force field. The procedure above might highlight those,
but won't correct them.
....dac
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Received on Thu Sep 12 2024 - 07:00:03 PDT
