[gmx-users] Fwd: Rycaert-Bellemans function
Dallas.Warren at monash.edu
Tue May 14 00:41:42 CEST 2013
That really depends on where the function that you are using comes from and what forcefield you are using (because each forcefield can treat them differently). If it is the one for alkane chains mentioned in the manual to be used with the GROMOS FFs, then as it states in the manual you have to remove pairs. If it comes from the OPLS FFs, then you need to leave the pairs in.
Dr. Dallas Warren
Drug Discovery Biology
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] On Behalf Of Marcelo Vanean
> Sent: Tuesday, 14 May 2013 8:24 AM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Fwd: Rycaert-Bellemans function
> Hello to all. I am simulating long-chain alcohols. For the dihedrals, I
> used Rycaert-Bellemans function. In this case I should delete the pairs
> from topology?
> gmx-users mailing list gmx-users at gromacs.org
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users