Re: Re: [gmx-users] User specified potential functions

2012-08-26 Thread toby10222224
Hi Mark I transfered all the table files with the dos2unix tool, and it worked. Thank you so much! Best regards! 2012-08-27 toby1024 Message: 2 Date: Mon, 27 Aug 2012 08:31:55 +1000 From: Mark Abraham Subject: Re: [gmx-users] User specified potential functions To: Discussion list for

Re: [gmx-users] User specified potential functions

2012-08-26 Thread Mark Abraham
On 25/08/2012 10:28 PM, toby1024 wrote: > Dear Uses: > I am using "User specified potential functions" with Gromacs-4.5.4. According > to the manual, I wrote a FORTRAN program to generate the table.xvg file. When > I ran mdrun, the error came out as below: > > .. > Only 7 columns on line

[gmx-users] User specified potential functions

2012-08-25 Thread toby10222224
Dear Uses: I am using "User specified potential functions" with Gromacs-4.5.4. According to the manual, I wrote a FORTRAN program to generate the table.xvg file. When I ran mdrun, the error came out as below: .. Only 7 columns on line 4199 in file table.xvg Only 7 columns on line 4200 in fil

[gmx-users] User specified Potential Functions

2006-08-25 Thread Tandia, Adama
Dear all: I would like to use the User specified Potential Function to implement in Gromacs the modified force field from Winkler et al. [Journal of Chemical Physics, Vol. 120, No. 1, (2004) pp: 384-393] but I'm not sure I understand very well how this feature works in Gromacs for LJ type force fi