[gmx-users] martini: what is the column position if "ASP" is changed to "ASP0" in the itp file?

Peter Kroon p.c.kroon at rug.nl
Fri Feb 1 14:57:18 CET 2019

Hi Cheng,

ITP columns are whitespace separated. So it doesn't matter which
character column it is in exactly, so long as it's separated with
whitespace from the other elements.



On 01-02-19 14:47, ZHANG Cheng wrote:
> Dear Martini users,
> I want to change some chargeable residues into neutral forms. e.g. change "ASP" to "ASP0".
> If the column is indexed from 1 (not from 0), the "ASP" column positions are 21-23. So, if "ASP0" is used, should their column positions be 20-23 or 21-24 in the itp file?
> Thank you!
> Yours sincerely
> Cheng

More information about the gromacs.org_gmx-users mailing list