[gmx-users] Gromos54a7 FF

[Ray, Bruce D]

On Mar 5, 2019, at 06:54:06 -0500, Alex <alexanderwien2k at gmail.com> wrote:

> Date: Tue, 5 Mar 2019 06:54:06 -0500
> From: Alex <alexanderwien2k at gmail.com>
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Gromos54a7 FF
> Message-ID:
> 	<CAEDv6u530OP7s6HMTMJ-cdZ0JMBMO-OxMq7OVb27NUpeLkAX1Q at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
> 
> Dear all,
> I would be so appreciated if anybody could give me the Gromos54a7 force
> fields for Pluronic L-31 surfactant (OH-[C2H4O]_2-[C3H6O]_16-[C2H4O]_2-H)?
> PDB file of the molecule is in below links.
> Using topolbuild I am able to get the oplsaa FF, but topolbuild just
> removes all the H atoms with the gromos54a7 FF.
> 
> https://drive.google.com/open?id=15AkoA_aRe_-G6L2UY7CbMM_49ZXojDJI
> 
> Thank you.
> Alex


I'm sorry, but atom types and parameters for gromos54a7 are not available for topolbuild 1.3.1
or any prior version of topolbuild.  Only the following gromos force field definitions are
present:
          gromos43a1
          gromos43a2
          gromos43b1
          gromos45a3
          gromos53a5
          gromos53a6

I am surprised that topolbuild did not give an error message when you attempted to use a
nonexistent file.


-- 
Bruce D. Ray, Ph.D.
Associate Scientist
IUPUI
Physics Dept.
402 N. Blackford St., Rm. LD-061
Indianapolis, IN  46202