[AMBER] Questions about softcore part

From: yuandandan <yuandandan06.outlook.com>
Date: Thu, 10 Oct 2013 09:22:14 +0000

I used softcore potential for TI calculation.
The error appeared as: vlimit exceeded for step¡­
At first, I slowly heat the system up to 300K over 225 ps in a total of 15 stages,
each stage with time step 0.5 fs, and 3000 steps.
However, the MD production was failed once I set the timestep 1.0 fs.
It seems that the system would fail with timestep 1.0 fs or longer.
Could you please tell me why? Is the structure too strained?
And, are there any other ways I can try to solve the problem?
I want to know clearly about ¡°Softcore part of the system:¡± in the .out file.
I checked the temperature and found that the temperature (0-300 K) seems right,
However, the temperature following ¡°Softcore part of the system:¡±
oscilated violently.
How should these temperatures behave?
I wonder your help very much.
NanJing University, China
AMBER mailing list
Received on Thu Oct 10 2013 - 02:30:05 PDT
Custom Search