[gmx-users] coulombtype and cutoff selection selection

[Jian Zou]

Hi all,

Date: Tue, 21 Dec 2004 09:26:13 +0200
From: Kay Gottschalk <kay.gottschalk at weizmann.ac.il>
>I think for DNA you should use PME.

Date: Tue, 21 Dec 2004 09:10:43 +0100
From: David van der Spoel <spoel at xray.bmc.uu.se>
> yes, but you can definitely change the cut/offs to 0.9/1.4 for vdw and 0.9 
> for Coulomb.
> That will speed up a factor of 8.

Date: Tue, 28 Dec 2004 08:51:17 +0100
From: David <spoel at xray.bmc.uu.se>
> First check your starting structure and topology, second increase tau_p
> to e.g. 5 ps and check the compressibility (should be roughly 5e-5).


I tried to increase tau_p to 5ps and 10ps and rlist=0.9 rcoulomb=0.9 
rvdw=1.4 coulombtype=pme , but the simulation is still terminated. the 
message is:

Step 379  Warning: pressure scaling more than 1%, mu: 1.01288 1.01288 
1.01288

Step 380  Warning: pressure scaling more than 1%, mu: 1.0136 1.0136 1.0136

Step 381  Warning: pressure scaling more than 1%, mu: 1.01244 1.01244 
1.01244

Step 382  Warning: pressure scaling more than 1%, mu: 1.0118 1.0118 1.0118

Step 383  Warning: pressure scaling more than 1%, mu: 1.01118 1.01118 
1.01118


What should I do to solve this problem?

Thanks in advance.


Regards,

Jian Zou