Re: [AMBER] water box with 64 molecules

From: Bill Ross <ross.cgl.ucsf.edu> Date: Sun, 10 Jun 2018 19:14:48 -0700

---
structure water.pdb
   number 2000
   inside cube 0. 0. 0. 40.
end structure
This section specifies that 2000 molecules of thewater.pdbtype, will be 
placed inside a cube with minimum coordinates (/x/,/y/,/z/) = (0,0,0) 
and maximum coordinates (40,40,40).
---
Bill
On 6/10/18 6:22 PM, 赵东波 wrote:
> Dear there,
> Recently I am trying to use Amber to simulate a water box with 64 or 128 molecules using the TIP3P or TIP4P etc. However, I failed because the cutoff is the main problem.
> So I am wondering if there is a way to overcome this porblem. I know that the TINKER program can do this and I don't know how they treat the cutoff problem.
> I am waiting for your answers! Thanks very much in advance!
>
>
> --Dongbo
> Nanjing University
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber