Dmitri Dubov wrote:
Hi, all
Using gromacs 3.3 I try to work with tip5 water, but I fail to convert
water molecules of gro-file to tip5 kind. Conversion to tip4p from spc
is easy with pdb2gmx
pdb2gmx -f my_spc.gro -water tip4p -o my_tip4.gro -p my_tip4.top
, but when I apply similar command for tip5p, the output gro-file
contains only four-point water molecules.
Could anyone help me?
Upgrade to gromacs-4.0.5; what you want to do works for me.
-Justin
--
Regards,
Dmitri mailto:ddu...@ngs.ru
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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