Sorry the correct reference is:
(1) Piana, S.; Donchev, A. G.; Robustelli, P.; Shaw, D. E. Water
Dispersion Interactions Strongly Influence Simulated Structural
Properties of Disordered Protein States. /J. Phys. Chem. B/ *2015*,
/119/, 5113–5123.
On 17/12/2019 17:03, Luca Codutti wrote:
>
> 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
--
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
