VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Fri Dec 15 2017 - 12:25:57 CST

Yeah. Mailing lists don't like NREL emails. :( John knows, and there are ways of fixing it, I'm just not sure if it has been implemented yet. One note: if you are using 1.9.3, the procedure will error for you due to a mistake introduced right before release. The beta builds of 1.9.4 will work, as will 1.9.2, or commenting out the offending line within the plugins directory of 1.9.3 (see the discussion in a previous entry to the list: http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/28199.html). ParmEd will work too. Neither approach will get you an itp file, but those aren't strictly speaking needed for most simulation applications.

-Josh

On 12/15/2017 09:02 AM, Giacomo Fiorin wrote:
For some reason Josh Vermaas' messages to the list are occasionally filtered out by anti-spam filters, so I'll paste here what would be quite useful in your case:
http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00103f5484427885aee7c080%7C0%7C0%7C636489505697944503&sdata=jTeg20SOaShOLVQG3g%2BihzPCLme27n3c8ZaaMbaXR0A%3D&reserved=0>

On Fri, Dec 15, 2017 at 6:45 AM, RAHUL SURESH <drrahulsuresh_at_gmail.com<mailto:drrahulsuresh_at_gmail.com>> wrote:
Hi users

How can I use the parameter.par file generated using ffTK for GROMACS?

How can I convert them to required itp, top and gro file formats?
 Thank you 

--
Regards,
Rahul Suresh
Research Scholar
Bharathiar University
Coimbatore
--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU944X2Nc%2B6rv%2FheJcdbtd9wd1p9TzXs%3D&reserved=0>
https://github.com/giacomofiorin3&sdata=yBJT2TnoybSuNcXcbkPXPEgkY7%2FSFMpbfwJUjmdSxuU%3D&reserved=0>