Re: [AMBER] error in RESP calculation

From: David A Case <>
Date: Thu, 11 Oct 2018 09:35:22 -0400

On Thu, Oct 11, 2018, fateme haghighi wrote:
> I am using ambertools 18 to prepare topology of molecules I want to work
> with them.
> I have used Gaussian 09 to calculate the charge with following detail:
> #p sp b3lyp/6-31g* geom=connectivity scf=tight scf(maxcycle=800) pop=mk
> iop(6/33=2,6/42=6)
> Even I have added iop(6/50=1) and I used the following command for RESP
> charge calculation:
> Antechamber –i tica.out –fi gout –o TIC.mol2 –fo mol2 –c resp –nc 0 –at
> amber –rn TIC
> But when I have got the attached error. Would you please help me to
> solve the problem?

The error message indicates that resp is not in $AMBERHOME/bin. This
means that something went awry when you were installing AmberTools: the
code for resp is in $AMBERHOME/AmberTools/src/etc: go to that directory,
type "make install", and see if you get some sort of error message.

(Note: it makes communication much easier if you just copy and paste
error messages into your email text, rather than using a screen shot.)


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Received on Thu Oct 11 2018 - 07:00:02 PDT
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