Re: [AMBER] TI simulation with a solvateCap: vlimit exceeded for step

From: David A Case <>
Date: Sun, 18 Mar 2018 15:00:28 -0400

On Tue, Mar 13, 2018, Meiting Wang wrote:

> I run TI simulation with a solvateCap, some bugs appeared.
> Errors:
> vlimit exceeded for step����� 2; vmax =��� 20.7518
> vlimit exceeded for step����� 3; vmax =��� 53.0707
> vlimit exceeded for step����� 4; vmax =��� 91.7254

It's not clear whether or not these force field errors are related to
the solvent cap. Did you run it with and without a solvent cap?

That said, solvent caps are very rarely used, so it would not be too
surprising if something there interfered with the TI calculations. The
cap is mostly only used for post-processing analysis. So: why do you
think you need a cap in the first place?

[Of course, the code should give an informative message if TI with a cap
is not supported, and we can try to fix that. But I suspect there are
good reasons why very few people may ever have tried this combination of

...good luck...dac

AMBER mailing list
Received on Sun Mar 18 2018 - 12:30:02 PDT
Custom Search