Dear all,
I would like to test the TIP4P-D water parameters according to (1); for
this reason I started looking at the /dat/leap/lib/ and /dat/leap/parm
folders.
Do you have a procedure on how to include a new entry to the solvents
library? I am accustomed to generate small molecule parameters, but this
task seems to be a job to be done on a higher level of magnitude.
As far as I understand I need to:
A. edit the lib/solvents.lib and lib/solvents.cmd to include the new model
B. make a related "box".off file
C. create a parm/tip4pd.frcmod file
My question for you is: Am I missing something? Is there a way to
prevent editing A?
I have seen a former email about this topic
(
http://archive.ambermd.org/201607/0478.html) but it was specific only
for the C12 and C6 parameters.
All the best and thanks for guidance
Luca
(1) Andrew, S. M.; Titus, J. A.; Zumstein, L. Dialysis and Concentration
of Protein Solutions. /Curr. Protoc. Toxicol./ *2002*, /Appendix 3/, 1–5.
--
Dr Luca Codutti
Carlomagno Group
Universität hannover - BMWZ
Schneiderberg 38, PLZ30167
Tel. +49 511 762 16353
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Received on Tue Dec 17 2019 - 08:30:02 PST
