[gmx-users] Gromos force field with Tip5p water model

[Justin Lemkul]

On 7/27/19 11:08 PM, KRISHNA PRASAD GHANTA wrote:
> Yes I hope so. Add your tip5p water model in gromos format in gromos-xx.ff
> file and include in topology file.

While it is possible to technically and syntactically add TIP5P to the 
GROMOS force field of choice, one should question why it's not there in 
the first place. Water models are part of the force field (yes, there 
are some exceptions, but I stand by my statement in general). GROMOS was 
designed to be used with SPC. If you use TIP5P, you have no guarantee 
that the charges assigned to the biomolecular functional groups are 
valid because they will be screened differently. SPC has a dielectric 
constant of 65 (SPC/E is 71), and TIP5P is 81.5 - you will get very 
different charge screening with each of these.

Without significant effort to demonstrate that the resulting model is 
robust, you shouldn't mess around with changing water models.

-Justin

> On Fri, Jul 26, 2019, 16:34 <nevjernik at gmail.com> wrote:
>
>> Is it possible to use tip5p water model with gromos force field?
>>
>>
>>
>> Thanks
>>
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>> posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>>

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================