AMBER Archive (2004)

Subject: Re: AMBER: questions on dummy atom types in FEP setup

From: Eric Hu (yhu_2003_at_yahoo.com)
Date: Mon Nov 22 2004 - 20:22:45 CST

Hi, I don't understand why I have this error now:
> loadoff TS1_pert.lib
Loading library: ./TS1_pert.lib
Loading: ts1
> mod=loadamberparams TS1.frcmod
Loading parameters: ./TS1.frcmod
Reading force field mod type file (frcmod)
(UNKNOWN ATOM TYPE: DH)
(UNKNOWN ATOM TYPE: DC)
(UNKNOWN ATOM TYPE: DN)
(UNKNOWN ATOM TYPE: DO)

Here is part of my frcmod file:
remark goes here
MASS
DH 1.0 0.0
DC 12.0 0.0
DN 14.0 0.0
DO 18.0 0.0

I also tried with
DH 0.0
DC 0.0
DN 0.0
DO 0.0

--- Chunhu Tan <tanc_at_uci.edu> wrote:

> Hi, Eric,
>
> I think you should add NONBON term in your
> frcmod, like:
>
> NONBON
> DH 0.0 0.0
> DC 0.0 0.0
>
> Regards,
> Chunhu

                
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