[gmx-users] help

[Dallas B. Warren]

See section 5.7.1 of the manual , it shows you exactly how you define
angles, bond, dihedrals etc for any type of molecule in the topology
files for GROMACS.  If after the theory, see section 4.2

 

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at pharm.monash.edu.au
+61 3 9903 9167
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble
a nail. 

 

From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of udaya dahal
Sent: Tuesday, 20 April 2010 10:47 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] help

 

Respected Sir/Madam,
                                   I am student of Tribhuwan University
and trying to find out diffusion coefficient of D2O in H2O. But due to
lack of access of journal i am not being able to complete my job. Can
any tell me how to define angle in the topology file and the value of
harmonic constant of D2O. I am really in very serious trouble.
      

Udaya Raj Dahal
Tribhuwan University
Nepal

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