Hi Afsane,

You need to provide more details of the simulation, such as how you generated 
the configuration and topology, what force field you used and so on, or we can 
not give you any advice.

Du, Yu
PhD Student,
Shanghai Institute of Organic Chemistry
345 Ling Ling Rd., Shanghai, China.
Zip: 200032, Tel: (86) 021 5492 5275
________________________________
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se 
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Afsane Farhadi 
<afsane_farh...@yahoo.com>
Sent: Sunday, April 26, 2020 01:16
To: Discussion List for GROMACS Users <gmx-us...@gromacs.org>
Subject: [gmx-users] lincs warning

Hi gromacs users I generated a mixed box of methane and carbondioxide with 
insert-molecules (500 methane+62carbondioxide) . The pdb file of methane and 
carbondioxide are optimized and the energy minimization of mixed gas  is ok 
(potential energy is about -2e+03))but when I want to run a npt run ,the lincs 
warning are showing( bond rotate more than 30 degree).I repeated energy 
minimization but it didn't work right Can any body help me please?

Sent from Yahoo Mail on Android
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